Project Grant 2453319
- The National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) awarded a $288,120 project grant to Professor Hibbitts of Purdue University and Professor Plaisance of Louisiana State University. The grant supports the development of a new computational model to study the effects of adlayer formation on the surfaces of heterogeneous catalysts. The researchers are creating an "implicit" model to more efficiently simulate how the presence of other adsorbed...
- This Project Grant award from the National Science Foundation (NSF) Engineering program (CFDA 47.041) is providing $429,646 to Purdue University to conduct collaborative research on accelerating the discovery and design of dynamically evolving catalyst material surfaces. The project aims to develop an integrated workflow using advanced computer modeling, AI, and machine learning coupled with experimental tools to study how catalyst structures evolve during chemical reactions. This research...
- This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $643,347.00 to the University of Alabama-Tuscaloosa to develop computational tools that empower the design of efficient molecular catalysts. The key products and services to be delivered under this 5-year award include: Using high-performance computational screening to identify optimal catalyst structures, compositions, and kinetics to increase activity, selectivity, and...
- Under a $529,170 award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (MPS) program (CFDA 47.049), Professor Robert Paton and his research team at Colorado State University (CSU) will develop new computational workflows to accelerate the discovery and optimization of highly selective catalysts. The project aims to advance mechanistic understanding and establish new quantitative descriptors for three key catalyst and ligand classes - hydrogen-bond donors,...
- Through a $497,704 Project Grant award from the National Science Foundation's Chemical Catalysis program (CFDA 47.049 Mathematical and Physical Sciences), Professor Ming-Yu Ngai of Purdue University is conducting research to develop new sustainable catalytic processes leveraging first-row transition metals. The project aims to expand understanding of radical migration mechanisms and enable site- and stereoselective functionalization of carbohydrates and other small molecule building blocks....
- The National Science Foundation (NSF) awarded Purdue University a $575,000 Project Grant under the Mathematical and Physical Sciences (CFDA 47.049) federal grant program. The grant supports Professor Christopher Uyeda's research on developing multi-metallic catalysts to improve the efficiency and sustainability of chemical processes used in medicine, agriculture, and polymer chemistry. Key activities include designing new ligands that can bind multiple metals to create more active and...
- This $525,000 Project Grant award from the National Science Foundation (NSF) Mathematical and Physical Sciences program (CFDA 47.049) supports Professor Julia Laskin at Purdue University to conduct fundamental research on the reactivity of complex metal ion compounds deposited onto model surfaces. The research aims to develop a generalizable approach for preparing and studying well-defined solid-liquid interfaces to gain molecular-level insights into surface-mediated chemical transformations...
- The National Science Foundation (NSF) awarded a $638,566 Project Grant under the Engineering program (CFDA 47.041) to the University of Delaware. The grant supports a collaborative research effort to develop a computational-experimental methodology using machine learning to design stable, active, and selective single-atom catalysts for industrial applications. The project aims to uncover physics-inspired descriptors to predict how the support material properties influence the stability,...
- This $349,200 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program supports Louisiana State University's (LSU) development of novel catalysts for converting natural gas and carbon dioxide into value-added chemicals. LSU is exploring new synthesis methods and characterization techniques to create well-defined supported bimetallic and intermetallic catalysts for the tandem catalytic conversion of light alkanes and carbon dioxide....
- The National Science Foundation (NSF) awarded a $320,000 Project Grant under its Mathematical and Physical Sciences (CFDA 47.049) program to Tufts University. This 3-year collaborative research project, led by principal investigators at Tufts University and Tulane University, aims to explore a novel class of dual-atom alloy catalysts for efficient and selective chemical conversions. Through a combination of computational modeling using machine learning and density functional theory, as well as...
This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) provides $301,280 to Purdue University and Louisiana State University to develop a new computational model for studying the effects of adsorbed species on catalyst surfaces during chemical reactions. The researchers are creating an "implicit" model that can more efficiently capture the impact of these adlayers on catalyst reactivity, selectivity, and stability compared to existing computationally-intensive "explicit" models. This new modeling approach will advance fundamental understanding and provide improved methods to control catalytic reactions, which are crucial for chemical transformations across industries. In addition, the project will provide educational research opportunities for high school and undergraduate students at Purdue and LSU.
Mod # | Description | ReasonForModification | Federal Obligation | Date |
|---|---|---|---|---|
| Not listed | $301.3k | 7/28/25 |