NOFO_DE-FOA-0003505_CATALCHEM-E_Modification 01.pdf

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

ARPA-E eXCHANGE? Email ExchangeHelp@hq.doe.gov (with NOFO name and number in subject line).

AR-311-10.24

FINANCIAL ASSISTANCE

NOTICE OF FUNDING OPPORTUNITY

ADVANCED RESEARCH PROJECTS AGENCY – ENERGY (ARPA-E)

U.S. DEPARTMENT OF ENERGY

CATALYTIC APPLICATION TESTING FOR ACCELERATED

LEARNING CHEMISTRIES VIA HIGH-THROUGHPUT

EXPERIMENTATION AND MODELING EFFICIENTLY

(CATALCHEM-E)

Announcement Type: Initial Announcement Modification 01 Notice of Funding Opportunity No. DE-FOA-0003505

Assistance Listing Number 81.135

Mod. No. Date Description of Modifications*

01 2/7/2025 • Clarified the meaning of the Program Policy Factors in Section V.C.

*All modifications to the Notice of Funding Opportunity (NOFO) are highlighted in yellow in the body of the NOFO.

NOFOs are posted on ARPA-E eXCHANGE (https://arpa-e-foa.energy.gov/), Grants.gov (http://www.grants.gov/), and FedConnect (https://www.fedconnect.net/FedConnect/). Any modifications to the NOFO are also posted to these websites. You can receive an e-mail when a modification is posted by registering with FedConnect as an interested party for this NOFO. It is recommended that you register as soon as possible after release of the NOFO to ensure that you receive timely notice of any modifications or other announcements.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://arpa-e-foa.energy.gov/ http://www.grants.gov/ https://www.fedconnect.net/FedConnect/

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 2 -

TABLE OF CONTENTS

BASIC INFORMATION ......................................................................................................................................- 5 -

I. FUNDING OPPORTUNITY DESCRIPTION ...................................................................................................- 7 -

A. AGENCY OVERVIEW ........................................................................................................................................... - 7 - B. PROGRAM OVERVIEW ........................................................................................................................................ - 9 - C. PROGRAM OBJECTIVES ................................................................................................................................ - 14 - D. REQUIRED TECHNICAL APPROACHES .............................................................................................................. - 16 - E. TECHNICAL PERFORMANCE TARGETS .................................................................................................................. - 19 - F. ADDITIONAL PROJECT REQUIREMENTS ................................................................................................................ - 27 - G. STATEMENT OF SUBSTANTIAL INVOLVEMENT ................................................................................................... - 28 - H. FUNDING RESTRICTIONS............................................................................................................................... - 29 -

1. ALLOWABLE COSTS .................................................................................................................................... - 29 -

2. PRE-AWARD COSTS ................................................................................................................................... - 29 -

3. PATENT COSTS .......................................................................................................................................... - 29 -

4. CONSTRUCTION ......................................................................................................................................... - 29 -

5. FOREIGN TRAVEL ....................................................................................................................................... - 30 -

6. PERFORMANCE OF WORK IN THE UNITED STATES ............................................................................................ - 30 -

7. PURCHASE OF NEW EQUIPMENT .................................................................................................................. - 30 -

8. TECHNOLOGY TRANSFER AND OUTREACH ...................................................................................................... - 30 -

9. LOBBYING ................................................................................................................................................ - 31 -

10. CONFERENCE SPENDING ............................................................................................................................. - 31 -

11. INDEPENDENT RESEARCH AND DEVELOPMENT COSTS....................................................................................... - 31 -

12. BUY AMERICA REQUIREMENT FOR PUBLIC INFRASTRUCTURE PROJECTS .............................................................. - 32 -

13. REQUIREMENT FOR FINANCIAL PERSONNEL .................................................................................................... - 33 -

14. PARTICIPANTS, COLLABORATING ORGANIZATIONS, AND CURRENT AND PENDING SUPPORT ................................... - 33 -

II. ELIGIBILITY INFORMATION .................................................................................................................... - 34 -

A. ELIGIBLE APPLICANTS ....................................................................................................................................... - 34 -

1. INDIVIDUALS ............................................................................................................................................. - 34 -

2. DOMESTIC ENTITIES ................................................................................................................................... - 34 -

3. CONSORTIA .............................................................................................................................................. - 35 -

4. FOREIGN NATIONAL PARTICIPATION FROM COUNTRIES OF CONCERN ................................................................. - 35 -

5. FOREIGN PARTICIPATION CONSIDERATIONS ................................................................................................... - 36 -

B. COMPLIANCE AND RESPONSIVENESS ................................................................................................................... - 36 - C. LIMITATION ON NUMBER OF SUBMISSIONS ..................................................................................................... - 36 - D. COST SHARING ........................................................................................................................................... - 37 -

1. BASE COST SHARE REQUIREMENT ................................................................................................................ - 37 -

2. INCREASED COST SHARE REQUIREMENT ........................................................................................................ - 37 -

3. REDUCED COST SHARE REQUIREMENT .......................................................................................................... - 37 -

4. LEGAL RESPONSIBILITY ............................................................................................................................... - 38 -

5. COST SHARE ALLOCATION ........................................................................................................................... - 38 -

6. COST SHARE TYPES AND ALLOWABILITY ........................................................................................................ - 39 -

7. COST SHARE CONTRIBUTIONS BY FFRDCS AND GOGOS .................................................................................. - 40 -

8. COST SHARE VERIFICATION ......................................................................................................................... - 40 -https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 3 -

III. APPLICATION CONTENTS AND FORMAT ............................................................................................ - 41 -

A. GENERAL APPLICATION CONTENT REQUIREMENTS ................................................................................................ - 41 -

1. MARKING OF CONFIDENTIAL INFORMATION ................................................................................................... - 41 -

2. EXPORT CONTROL INFORMATION ................................................................................................................. - 41 -

B. CONCEPT PAPERS ............................................................................................................................................ - 42 -

1. FIRST COMPONENT: CONCEPT PAPER............................................................................................................ - 42 -

2. SECOND COMPONENT: SUMMARY SLIDE AND WORKFLOW TOPOLOGY ............................................................... - 42 -

C. FULL APPLICATIONS .................................................................................................................................... - 43 -

1. FIRST COMPONENT: TECHNICAL VOLUME ...................................................................................................... - 43 -

2. SECOND COMPONENT: JUSTIFICATION TABLE ................................................................................................. - 43 -

3. THIRD COMPONENT: LETTERS OF INTENT ....................................................................................................... - 44 -

4. FOURTH COMPONENT: SF-424 ................................................................................................................... - 44 -

5. FIFTH COMPONENT: BUDGET JUSTIFICATION WORKBOOK/SF-424A ................................................................. - 44 -

6. SIXTH COMPONENT: SUMMARY FOR PUBLIC RELEASE ...................................................................................... - 45 -

7. SEVENTH COMPONENT: SUMMARY SLIDE AND WORKFLOW TOPOLOGY .............................................................. - 45 -

8. EIGHTH COMPONENT: BUSINESS ASSURANCES & DISCLOSURES FORM ................................................................ - 46 -

D. REPLIES TO REVIEWER COMMENTS ................................................................................................................ - 46 -

IV. SUBMISSION REQUIREMENTS AND DEADLINES ................................................................................. - 47 -

A. UNIQUE ENTITY IDENTIFIER AND SAM REGISTRATION ........................................................................................... - 47 - B. USE OF ARPA-E EXCHANGE .......................................................................................................................... - 47 - C. REQUIRED DOCUMENTS CHECKLIST AND DEADLINES ......................................................................................... - 48 - D. COMPLIANCE ............................................................................................................................................. - 49 - E. INTERGOVERNMENTAL REVIEW ......................................................................................................................... - 49 -

V. APPLICATION REVIEW INFORMATION ................................................................................................... - 50 -

A. RESPONSIVENESS ............................................................................................................................................ - 50 -

1. TECHNICAL RESPONSIVENESS REVIEW ........................................................................................................... - 50 -

2. SUBMISSIONS SPECIFICALLY NOT OF INTEREST ................................................................................................. - 51 -

B. REVIEW CRITERIA ............................................................................................................................................ - 51 -

1. CRITERIA FOR CONCEPT PAPERS ................................................................................................................... - 51 -

2. CRITERIA FOR FULL APPLICATIONS ................................................................................................................ - 52 -

3. CRITERIA FOR REPLIES TO REVIEWER COMMENTS ............................................................................................ - 53 -

C. PROGRAM POLICY FACTORS ......................................................................................................................... - 53 - D. REVIEW AND SELECTION PROCESS ................................................................................................................. - 54 -

1. CONCEPT PAPERS ...................................................................................................................................... - 54 -

2. FULL APPLICATIONS ................................................................................................................................... - 55 -

3. REPLY TO REVIEWER COMMENTS ................................................................................................................. - 55 -

4. PRE-SELECTION CLARIFICATIONS AND “DOWN-SELECT” PROCESS ...................................................................... - 55 -

5. SELECTION FOR AWARD NEGOTIATIONS ........................................................................................................ - 55 -

E. ARPA-E REVIEWERS ....................................................................................................................................... - 56 - F. ARPA-E SUPPORT CONTRACTORS ..................................................................................................................... - 56 - G. RISK REVIEW.............................................................................................................................................. - 56 -

VI. AWARD NOTICES AND AWARD TYPES ............................................................................................... - 58 -

A. AWARD NOTICES ............................................................................................................................................ - 58 -https://arpa-e.energy.gov/faqs

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 4 -

1. REJECTED SUBMISSIONS ............................................................................................................................. - 58 -

2. CONCEPT PAPER NOTIFICATIONS .................................................................................................................. - 58 -

3. FULL APPLICATION NOTIFICATIONS ............................................................................................................... - 58 -

B. PRE-AWARD COSTS ......................................................................................................................................... - 59 - C. RENEWAL AWARDS ..................................................................................................................................... - 60 - D. FUNDING AGREEMENT TYPES ....................................................................................................................... - 60 -

1. COOPERATIVE AGREEMENTS........................................................................................................................ - 60 -

2. FUNDING AGREEMENTS WITH FFRDCS/DOE LABS, GOGOS, AND FEDERAL INSTRUMENTALITIES .......................... - 60 -

3. OTHER TRANSACTIONS AUTHORITY .............................................................................................................. - 61 -

VII. POST-AWARD REQUIREMENTS AND ADMINISTRATION ..................................................................... - 61 -

A. NATIONAL POLICY REQUIREMENTS .................................................................................................................... - 62 -

1. NATIONAL POLICY ASSURANCES ................................................................................................................... - 62 -

2. ENVIRONMENTAL IMPACT QUESTIONNAIRE ................................................................................................... - 62 -

B. ADMINISTRATIVE REQUIREMENTS ...................................................................................................................... - 62 -

1. COST SHARE PAYMENTS ............................................................................................................................. - 62 -

2. INTELLECTUAL PROPERTY AND DATA MANAGEMENT PLANS ............................................................................. - 63 -

3. U.S. COMPETITIVENESS .............................................................................................................................. - 63 -

4. NONDISCLOSURE AND CONFIDENTIALITY AGREEMENTS REPRESENTATIONS .......................................................... - 65 -

5. INTERIM CONFLICT OF INTEREST POLICY FOR FINANCIAL ASSISTANCE .................................................................. - 65 -

6. COMPLIANCE AUDIT REQUIREMENT .............................................................................................................. - 66 -

7. RESEARCH SECURITY TRAINING REQUIREMENT ............................................................................................... - 66 -

C. REPORTING ................................................................................................................................................ - 67 -

1. FRAUD, WASTE, AND ABUSE ....................................................................................................................... - 67 -

2. COMMERCIALIZATION PLAN AND SOFTWARE REPORTING ................................................................................. - 67 -

VIII. OTHER INFORMATION ...................................................................................................................... - 67 -

A. TITLE TO SUBJECT INVENTIONS .......................................................................................................................... - 67 - B. GOVERNMENT RIGHTS IN SUBJECT INVENTIONS ................................................................................................... - 68 -

1. GOVERNMENT USE LICENSE ........................................................................................................................ - 68 -

2. MARCH-IN RIGHTS .................................................................................................................................... - 68 -

C. RIGHTS IN TECHNICAL DATA ......................................................................................................................... - 69 - D. PROTECTED PERSONALLY IDENTIFIABLE INFORMATION ...................................................................................... - 69 -

IX. GLOSSARY ........................................................................................................................................ - 71 -https://arpa-e.energy.gov/faqs

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 5 -

BASIC INFORMATION

KEY DATES:

Notice of Funding Opportunity (NOFO) Issue Date: November 14, 2024

Deadline for Concept Paper Questions to ARPA-E-CO@hq.doe.gov: 5 PM ET, December 10, 2024

Submission Deadline for Concept Papers: 9:30 AM ET, December 17, 2024

Anticipated Timeframe for Encourage/Discourage Notifications: February, 2025

Deadline for Full Application Questions to ARPA-E-CO@hq.doe.gov: 5 PM ET, TBD

Submission Deadline for Full Applications: 9:30 AM ET, TBD

Expected Reviewer Comment Release Date: 5 PM ET, TBD

Submission Deadline for Replies to Reviewer Comments: 5 PM ET, TBD

Anticipated Timeframe for Selection Notifications: May 2025

Anticipated Timeframe for Award: August 2025

Anticipated Period of Performance: August 2025 – August 2028

BASIC INFORMATION:

Total Amount to Be Awarded

Approximately $35 million, subject to the availability of appropriated funds to be shared between NOFOs DE-FOA-0003505 and DE-FOA-0003506.

Anticipated Number and Value of Awards

ARPA-E anticipates making approximately 10-12 awards between NOFOs DE-FOA- 0003505 and DE-FOA-0003506. ARPA-E may issue one, multiple, or no awards.

The Federal share of awards may vary between $2.5 million and $3.5 million.

Agency Contact Information

• Questions and answers (Q&As) about ARPA-E and this specific NOFO:

http://arpa-e.energy.gov/faq.

• Send other questions about the NOFO to: ARPA-E-CO@hq.doe.gov.

• Send questions about use of ARPA-E eXCHANGE to:

ExchangeHelp@hq.doe.gov.

Upon the issuance of a NOFO, only the Grants Officer via ARPA-E-CO@hq.doe.gov may communicate with Applicants. This “quiet period” remains in effect until ARPA-E’s public announcement of project selections. Emails sent to other email addresses will be disregarded.

Catalyst discovery, development, and optimization has been critical to the commodity fuels and chemical industry, but it can take years to develop a durable commercial catalyst. Further, the development process often relies on experience, intuition, engineering judgement, and experimental trial and error across multiple length scales. Recent advancements in high-throughput experimentation (HTE) methods using artificial intelligence (AI) and machine learning (ML) present a significant and unique opportunity to accelerate the design and development cycle for catalyst research and development (R&D) workflows.

The CATALCHEM-E program seeks to disrupt and accelerate the traditional heterogeneous catalyst R&D workflows spanning from rational design of research catalyst powders to synthesis, characterization, and reactor-scale testing of technical catalyst composites. These novel workflows will be developed in two phases of 18 months each. In Phase 1, teams will tightly couple state-of-the-art HTE methods with advanced tools and techniques in AI/ML to achieve more than a ten-time acceleration in the catalyst development cycle. Further impact https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov mailto:ARPA-E-CO@hq.doe.gov mailto:ARPA-E-CO@hq.doe.gov http://arpa-e.energy.gov/faq mailto:ARPA-E-CO@hq.doe.gov

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 6 -will be realized in Phase 2 by utilizing the tools developed in Phase 1 to achieve novel catalyst-reaction discovery and co-design. The program encourages the development of closed-loop and other promising, automated workflow topologies that enable inverse design of heterogenous catalysts. Other key program goals include synthesis of new “drop-in” manufacturable technical catalysts in engineered forms at the kilogram scale for thermochemical or electrochemical reactor systems, generation of high-quality databases, and creation of AI/ML models. Various communities, such as subject matter experts in HTE, AI/ML, computational modeling and simulation, traditional experimental catalysis, industrial catalysis, and manufacturing must come together in an unprecedented way to achieve these ambitious, game-changing program goals.

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 7 -

I. FUNDING OPPORTUNITY DESCRIPTION

A. AGENCY OVERVIEW

The Advanced Research Projects Agency – Energy (ARPA-E), an organization within the Department of Energy (DOE), is chartered by Congress in the America COMPETES Act of 2007 (P.L. 110-69), as amended by the America COMPETES Reauthorization Act of 2010 (P.L. 111- 358), as further amended by the Energy Act of 2020 (P.L. 116-260):

“(A) to enhance the economic and energy security of the United States through the development of energy technologies that—

(i) reduce imports of energy from foreign sources;

(ii) reduce energy-related emissions, including greenhouse gases;

(iii) improve the energy efficiency of all economic sectors;

(iv) provide transformative solutions to improve the management, clean-up, and disposal of radioactive waste and spent nuclear fuel; and

(v) improve the resilience, reliability, and security of infrastructure to produce, deliver, and store energy; and

(B) to ensure that the United States maintains a technological lead in developing and deploying advanced energy technologies.”

ARPA-E issues this Notice of Funding Opportunity (NOFO) under its authorizing statute codified at 42 U.S.C. § 16538. The NOFO and any cooperative agreements or grants made under this NOFO are subject to 2 C.F.R. Part 200 as supplemented by 2 C.F.R. Part 910.

ARPA-E funds research on, and the development of, transformative science and technology solutions to address the energy and environmental missions of the Department. The agency focuses on technologies that can be meaningfully advanced with a modest investment over a defined period of time in order to catalyze the translation from scientific discovery to early-stage technology. For the latest news and information about ARPA-E, its programs and the research projects currently supported, see: http://arpa-e.energy.gov/.

ARPA-E funds transformational research. Existing energy technologies generally progress on established “learning curves” where refinements to a technology and the economies of scale that accrue as manufacturing and distribution develop drive improvements to the cost/performance metric in a gradual fashion. This continual improvement of a technology is important to its increased commercial deployment and is appropriately the focus of the private sector or the applied technology offices within DOE. In contrast, ARPA-E supports transformative research that has the potential to create fundamentally new learning curves.

ARPA-E technology projects typically start with cost/performance estimates well above the level of an incumbent technology. Given the high risk inherent in these projects, many will fail to progress, but some may succeed in generating a new learning curve with a projected cost/performance metric that is significantly better than that of the incumbent technology.

ARPA-E will provide support at the highest funding level only for submissions with significant https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov http://arpa-e.energy.gov/

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 8 -technology risk, aggressive timetables, and careful management and mitigation of the associated risks.

ARPA-E funds technology with the potential to be disruptive in the marketplace. The mere creation of a new learning curve does not ensure market penetration. Rather, the ultimate value of a technology is determined by the marketplace, and impactful technologies ultimately become disruptive – that is, they are widely adopted and displace existing technologies from the marketplace or create entirely new markets. ARPA-E understands that definitive proof of market disruption takes time, particularly for energy technologies. Therefore, ARPA-E funds the development of technologies that, if technically successful, have clear disruptive potential, e.g., by demonstrating capability for manufacturing at competitive cost and deployment at scale.

ARPA-E funds applied research and development (R&D). The Office of Management and Budget defines “applied research” as an “original investigation undertaken in order to acquire new knowledge…directed primarily towards a specific practical aim or objective” and defines “experimental development” as “creative and systematic work, drawing on knowledge gained from research and practical experience, which is directed at producing new products or processes or improving existing products or processes.”1 Applicants interested in receiving financial assistance for basic research (defined by the Office of Management and Budget as “experimental or theoretical work undertaken primarily to acquire new knowledge of the underlying foundations of phenomena and observable facts”)1 should contact the DOE’s Office of Science (http://science.energy.gov/). Office of Science national scientific user facilities (http://science.energy.gov/user-facilities/) are open to all researchers, including ARPA-E Applicants and awardees. These facilities provide advanced tools of modern science including accelerators, colliders, supercomputers, light sources and neutron sources, as well as facilities for studying the nanoworld, the environment, and the atmosphere. Projects focused on early-stage R&D for the improvement of technology along defined roadmaps may be more appropriate for support through the DOE applied energy offices including: the Office of Energy Efficiency and Renewable Energy (http://www.eere.energy.gov/), the Office of Fossil Energy and Carbon Management (https://www.energy.gov/fecm/office-fossil-energy-and-carbon-management), the Office of Nuclear Energy (http://www.energy.gov/ne/office-nuclear-energy), and the Office of Electricity (https://www.energy.gov/oe/office-electricity).

ARPA-E encourages submissions stemming from ideas that still require proof-of-concept R&D efforts as well as those for which some proof-of-concept demonstration already exists.

Submissions can propose a project with the end deliverable being an extremely creative, but partial solution.

1 OMB Circular A-11 (https://www.whitehouse.gov/wp-content/uploads/2018/06/a11_web_toc.pdf), Section 84,

pg. 3.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov http://science.energy.gov/ http://science.energy.gov/user-facilities/ http://www.eere.energy.gov/ https://www.energy.gov/fecm/office-fossil-energy-and-carbon-management https://www.energy.gov/fecm/office-fossil-energy-and-carbon-management http://www.energy.gov/ne/office-nuclear-energy https://www.energy.gov/oe/office-electricity

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 9 -

B. PROGRAM OVERVIEW

1. SUMMARY

The Catalytic Application Testing for Accelerated Learning Chemistries via High-throughput Experimentation and Modeling Efficiently (CATALCHEM-E) program aims to disrupt and accelerate the design and development cycle for heterogeneous catalyst R&D workflows. The program will span from rational material discovery to synthesis and final reactor testing. These novel workflows will be developed by coupling the latest advancements in artificial intelligence (AI) and machine learning (ML) with high-throughput experimentation (HTE) to verifiably complete 10–15 years of traditional catalysis R&D work within 12–18 months, thus achieving more than a ten-time acceleration in the catalyst development cycle.2 The program will then use these new tools to discover and optimize catalytic chemistries relevant to ARPA-E’s goals.

These new chemistries will ultimately help advance the objective of net-zero carbon emissions by 2050.3

Innovations developed under the CATALCHEM-E program will involve:

• Future refinery relevant or other next-generation feedstocks such as hydrogen (H2), nitrogen (N2), oxygen (O2), water (H2O), carbon dioxide (CO2), methane (CH4), ammonia (NH3), methanol (MeOH), ethanol (EtOH), bio-intermediates (CxHyOz), waste plastics, and triglycerides (TAGs); and

• Products like ethylene (C2 =) and propylene (C3

=) as low carbon monomers, and sustainable aviation fuel (SAF), diesel, and syngas as distillate range hydrocarbons.

2. TECHNICAL BACKGROUND

The DOE has set major energy and emissions goals for establishing a net-zero sustainable hydrogen and managed carbon economy within the next few decades.4,5,6 A feasible transition to this economy by 2050 will require new thermochemical and electrochemical catalytic processes to produce low-emission chemicals, fuels, and materials. Many of the heterogenous catalysts developed to meet 2050 goals have challenges related to throughput, single-pass yield, lifetime, stability, energy requirements (i.e., heat, electricity), manufacturability, supply

2 Sharon Mitchell, Nina-Luisa Michels, and Javier Pérez-Ramírez, “From Powder to Technical Body: The Undervalued Science of Catalyst Scale Up,” Chemical Society Reviews 42, no. 14 (June 21, 2013): 6094–6112, https://doi.org/10.1039/C3CS60076A.

3 U.S. Department of Energy. “How we’re moving to net-zero by 2050,” (April 2021).

https://www.energy.gov/articles/how-were-moving-net-zero-2050.

4 U.S. Department of Energy. “Hydrogen shot,” accessed October 23, 2024.

https://www.energy.gov/eere/fuelcells/hydrogen-shot.

5 U.S. Department of Energy. “Clean Fuels & Products ShotTM: Alternative sources for carbon-based products,” accessed October 23, 2024. https://www.energy.gov/eere/clean-fuels-products-shottm-alternative-sources-carbon-based-products.

6 U.S. Department of Energy. “Carbon negative shot,” accessed October 23, 2024.

https://www.energy.gov/fecm/carbon-negative-shot.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://doi.org/10.1039/C3CS60076A https://www.energy.gov/articles/how-were-moving-net-zero-2050 https://www.energy.gov/eere/fuelcells/hydrogen-shot https://www.energy.gov/eere/clean-fuels-products-shottm-alternative-sources-carbon-based-products https://www.energy.gov/eere/clean-fuels-products-shottm-alternative-sources-carbon-based-products https://www.energy.gov/fecm/carbon-negative-shot

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 10 -chain security, and cost.7 To solve these issues in a timely manner, new laboratory-scale powder research catalysts must be quickly discovered, formulated, compounded, and developed into commercial-ready, formed technical catalysts. An overview of the traditional catalysis R&D workflows for research and technical catalyst development is shown in Figure 1.

Figure 1. An overview of the traditional catalysis R&D workflows for research and technical catalyst development, which typically takes 10–15 years from conception to pilot-scale testing.

These conventional workflows largely rely on experience, intuition, engineering judgement, and experimental trial and error, followed by long-term pilot-scale performance testing campaigns to derisk the technologies. Additionally, the transfer of research catalyst knowledge and data to the industrial technical catalyst development community must take place for successful commercialization.

Research Catalyst Development (State-of-the-Art): Traditional laboratory-scale research catalyst R&D workflows are based on rational surface science, synthesis, characterization, pre-treatment, and activity testing of new materials. Research catalysts are typically synthesized in powder form at milligram-to-gram quantities and tested over relatively short time periods (hours-to-days) for material compositional screening purposes.2 Many of these laboratory-scale prepared materials struggle to meet the first-tier performance targets set by catalyst manufacturers (e.g., yield, durability, stability, lifetime) or are too expensive to risk developing into a technical catalyst. Consequently, for some novel materials, the R&D cycle for powder research catalysts focuses on reactive surface fundamentals and the scientific discovery process can take decades to complete.

7 Yixiao Wang et al., “Catalytic Processes to Accelerate Decarbonization in a Net‐Zero Carbon World,” ChemSusChem 15, no. 24 (December 20, 2022): e202201290, https://doi.org/10.1002/cssc.202201290.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov https://doi.org/10.1002/cssc.202201290

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 11 -

In the past, experimental attempts to accelerate these R&D cycles involved brute force, combinatorial synthesis, and screening of powders to explore compositional space. These techniques were hindered by scale (microgram-to-milligram), reactor geometry, and the rational material design challenge of covering the vast compositional space across the periodic table with just human experience and intuition. Thus, the latter challenge was addressed using in-silico approaches leveraging high-performance computing hardware resources to solve ab initio chemistry methods like density functional theory (DFT). Although these approaches have traditionally been limited by computational time, calculation accuracy, and lack of connection to synthesis procedures, commercial technology organizations specializing in software platforms have recently made significant strides in accelerating these techniques.8,9

Technical Catalyst Development (State-of-the-Art): On the other hand, commercial-scale industrial catalysis researchers follow materials development workflows, taking months-to-years. Whereas laboratory-scale catalysis often tests research catalysts in powder form, commercial-scale industrial catalysis focuses on the engineered forms known as catalyst composites or technical catalysts. Technical catalysts are compounded with highly active and durable powder research catalysts as key ingredients along with multiple additives enhancing operability, selectivity, manufacturability, lifetime, resilience, and stability.10 These technical catalysts are typically synthesized in kilogram-to-ton quantities. The materials are then loaded into reactors and devices requiring operational time-on-stream (TOS) periods over several months (more than 2,000 hours) at length-scales (over 1 inch) where both heat and mass transfer effects are more pronounced.11 Examples of technical catalyst engineered forms include catalytic pellets, extrudates, coatings, washcoated reticulated structures, washcoated foams, washcoated monoliths, porous catalytic membranes, membrane electrode assemblies (MEAs), and gas diffusion electrodes (GDEs). There is no compelling evidence within the body of published literature suggesting the use of computational chemistry or AI/ML methods to design these commercial-ready technical catalysts.

Recent R&D workflow advancements that couple HTE methods with modern AI/ML tools and techniques present a significant and unique opportunity to accelerate the entire development cycle from research to technical catalyst. While a few existing R&D acceleration platforms for materials discovery have begun to utilize some of these developments, the majority of the reported work in catalysis has focused primarily on developing powder research catalysts tested in laboratory settings, as opposed to engineered forms of technical catalysts at

8 Physics-Based Software Platform for Molecular Discovery & Design, Schrödinger, accessed October 23, 2024, https://www.schrodinger.com/.

9 Azure Quantum Elements, Azure Quantum, accessed October 23, 2024, https://quantum.microsoft.com/.

10 Julieth T. García-Sánchez and Víctor G. Baldovino-Medrano, “Elements of the Manufacture and Properties of Technical Catalysts,” Industrial & Engineering Chemistry Research 62, no. 20 (May 24, 2023): 7769–7838, https://doi.org/10.1021/acs.iecr.3c00369.

11 Susannah L. Scott, “A Matter of Life(time) and Death,” ACS Catalysis 8, no. 9 (September 7, 2018): 8597–99, https://doi.org/10.1021/acscatal.8b03199.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://www.schrodinger.com/ https://quantum.microsoft.com/ https://doi.org/10.1021/acs.iecr.3c00369 https://doi.org/10.1021/acscatal.8b03199

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 12 -industrially relevant testing conditions.12,13,14,15 Additionally, there are major challenges associated with establishing an accelerated workflow that includes technical catalyst development. The CATALCHEM-E program seeks to address those challenges by creating AI/ML-enabled workflows that integrate technical catalyst performance testing data together with multi-scale theoretical predictions, synthesis protocols, characterization data, and experimental research catalyst optimization cycles. Some of the notable challenges include but are not limited to:

• Uncertainty in maintaining the integrity of the key intrinsic active site distribution during high-throughput synthesis of technical composite engineered forms from research powders. In the CATALCHEM-E program, this challenge will be addressed by incorporating advanced characterization data for both virgin and spent materials into a single AI-ready database enabling modeling and cross-performance relationships between research and technical catalysts.

• Challenges with parallel reactor performance site precision and reproducibility between both research and technical catalyst testing campaigns. This challenge will be addressed by keeping a commercial control sample during all experimental testing, conducting intra-team validation, and performing appropriate statistical quality control analysis.

• Insufficient amount of multi-scale, high-quality research and technical catalyst activity data along with the corresponding long-term reactor performance data. This challenge will be addressed by utilizing HTE, advanced characterization techniques, open-source and proprietary databases, data from reactor-scale simulations, and data augmentation methods to increase the size of the training dataset. “High-quality” is defined as the characteristics of data being highly repeatable and reproducible with high levels of accuracy and precision as defined by industry-accepted standardization bodies such as the American Society for Testing and Materials (ASTM), International Organization for Standardization (ISO), or National Institute for Standards and Technology (NIST).16,17,18

• Difficulty in establishing multi-scale structure-activity relationships between research and technical catalysts. This challenge will be addressed by developing AI-ready databases combining various forms of data from synthesis, characterization, 12 Adrian Ramirez et al., “Accelerated Exploration of Heterogeneous CO2 Hydrogenation Catalysts by Bayesian- Optimized High-Throughput and Automated Experimentation,” Chem Catalysis 4, no. 2 (February 2024): 100888, https://doi.org/10.1016/j.checat.2023.100888.

13 Nathan J. Szymanski et al., “An Autonomous Laboratory for the Accelerated Synthesis of Novel Materials,” Nature 624, no. 7990 (November 29, 2023): 86–91, https://doi.org/10.1038/s41586-023-06734-w.

14 Malcolm Sim et al., “Chemos 2.0: An Orchestration Architecture for Chemical Self-Driving Laboratories,” Matter 7, no. 9 (September 2024): 2959–77, https://doi.org/10.1016/j.matt.2024.04.022.

15 Martin Seifrid et al., “Autonomous Chemical Experiments: Challenges and Perspectives on Establishing a Self- Driving Lab,” Accounts of Chemical Research 55, no. 17 (August 10, 2022): 2454–66, https://doi.org/10.1021/acs.accounts.2c00220.

16 “American Society for Testing and Materials.” ASTM International. Accessed October 23, 2024.

https://www.astm.org/ 17 “International Organization for Standardization.” ISO, June 12, 2024. https://www.iso.org/.

18 “National Institute of Standards and Technology.” NIST, October 16, 2024. https://www.nist.gov/.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov mailto:ExchangeHelp@hq.doe.gov https://doi.org/10.1016/j.checat.2023.100888 https://doi.org/10.1038/s41586-023-06734-w https://doi.org/10.1016/j.matt.2024.04.022 https://doi.org/10.1021/acs.accounts.2c00220 https://www.astm.org/ https://www.iso.org/ https://www.nist.gov/

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 13 -performance testing (including language and annotations), and creating subsequent AI/ML models which effectively stitch together data and information across scales.

Key program elements include, but are not limited to:

• Novel workflow topologies: A workflow topology is a diagram designating key task nodes involved in the development of a technical catalyst from conception through reactor-scale testing. An example of a traditional, non-automated closed-loop workflow spanning from hypothesis to technical catalyst performance testing is illustrated in Figure 1. The CATALCHEM-E program envisions creating novel closed-loop workflow topologies that strategically remove bottlenecks and time-consuming tasks ultimately resulting in significant acceleration when compared to the traditional workflow.

• Enhanced data integrity and benchmarking through reference chemistries: The program will use reference chemistries for workflow validation. These reference chemistries have been proven at the commercial scale and are relevant to both ARPA- E’s goals and the U.S. goal of net-zero carbon emissions by 2050. Specifically, the reference chemistries recommended in this program have been selected to provide applicants with feedstock phase flexibility across thermochemical and electrochemical reaction classes. Here, commercially available catalysts operating in real-world industrial-scale reactor units will serve as controls to ensure data integrity within each task node in the workflow, and as benchmarks when assessing the performance of AI/ML models.

• High-quality data generation via HTE: Autonomous or automated HTE methods are necessary to generate high-quality experimental data in large quantities to train and validate AI/ML models. HTE techniques operating over complex, wide parameter spaces can increase the efficiency of experimentation across all stages of the catalyst development cycle, from research catalyst (synthesis, characterization, and validation) to technical catalyst (formulation, characterization, and validation). In addition, the quality of data and ability to identify the most optimal experimental conditions is expected to be enhanced dramatically with these approaches.

• AI/ML-ready catalysis databases and informatics: As a result of creating effective CATALCHEM-E workflows, projects must create a set of robust databases in tandem populated with high-quality, multi-scale, multi-modal data as generated and gathered from synthesis, characterization, and performance testing tasks at the ab initio and research and technical catalyst levels. Further, these novel workflows will take advantage of the tools for automation and database management to streamline the storage, access, and processing of collected data that is findable, accessible, interoperable, and reusable (FAIR) to accomplish AI/ML tasks.19

• Transformational multi-scale, multi-modal modeling using AI/ML: As shown in Figure 2 in Section I.C, there are several ways to leverage the AI/ML tools and techniques to understand heterogenous catalyst surfaces starting from known theoretical predictions

19 Mark D. Wilkinson et al., “The FAIR Guiding Principles for scientific data management and stewardship”, Sci Data 3, 160018 (2016), https://doi.org/10.1038/sdata.2016.18.

https://arpa-e.energy.gov/faqs mailto:ARPA-E-CO@hq.doe.gov https://doi.org/10.1038/sdata.2016.18

Questions about this NOFO? Check the Frequently Asked Questions available at https://arpa-e.energy.gov/faqs. For questions that have not already been answered, email ARPA-E-CO@hq.doe.gov (with NOFO name and number in subject line). Problems with

- 14 -or prior knowledge in literature coupled with CATALCHEM-E workflow data (including language) from synthesis, advanced characterization, and reactor-scale testing activities.

• Surrogate AI/ML assisted computational modeling and simulations: ML-based surrogate models can be used in two ways in the program. First, these models can accelerate the parametric testing space for the reactor-scale performance.