Project Grant N000141110760

Under a $537,226 Project Grant awarded by the National Science Foundation's Mathematical and Physical Sciences (CFDA 47.049) program, Northeastern University is developing advanced computational modeling tools to understand the fundamental chemistry and reaction mechanisms involved in the electrochemical production of ammonia. The research aims to eliminate key bottlenecks in the embedded correlated wavefunction theory to enable more widespread use of this technique in computational...

This National Science Foundation (NSF) EAGER (Early-Concept Grants for Exploratory Research) grant, under the NSF Engineering program (CFDA 47.041), provides $166,000 to the New Jersey Institute of Technology (NJIT) to investigate the structural and electronic properties of a novel catalyst design consisting of palladium (Pd) single-atoms supported on carbon nanotubes with 8-member polynitrogen strands (Pd1-N8/CNT). This catalyst system has shown improved selectivity for the hydrogenation of...

This $458,552 CAREER project grant awarded by the National Science Foundation's (NSF) Division of Chemical, Bioengineering, Environmental, and Transport Systems (CFDA 47.041) supports research at Northeastern University to computationally characterize the reaction mechanisms and catalytic microenvironments involved in a sustainable, electrochemical approach to ammonia production. The project focuses on leveraging first-principles calculations and artificial intelligence to identify key steps...

This $431,454 Project Grant award from the National Science Foundation's (NSF) Division of Chemistry was provided to The Johns Hopkins University and the University of Massachusetts, Lowell to study the design of catalytic materials for electrochemical synthesis of organonitrogen compounds. The overarching goal is to develop a fundamental understanding of electrochemical carbon-nitrogen coupling using metal-organic frameworks called boron imidazolate frameworks (BIFs) as the catalyst platform....

This $274,127 Project Grant awarded by the National Science Foundation (NSF) under the Technology, Innovation, and Partnerships (TIP) program (CFDA 47.084) supports the development of an innovative ammonia-based hydrogen storage and conversion system by Amhytech Inc., a Detroit-based manufacturer. The project aims to create a solvent-free ammonia electrolyzer that can efficiently convert transported ammonia to hydrogen under ambient conditions, addressing key challenges in hydrogen storage and...

This $550,000 Project Grant award from the National Science Foundation (NSF) Technology, Innovation, and Partnerships (TIP) program (CFDA 47.084) aims to develop and commercialize a borane compound with high thermal stability and a unique chemical structure. The key product is tris(ortho-carboranyl)borane, which can serve as a catalyst or reagent with enhanced reactivity compared to existing boranes on the market. The research will optimize the synthesis process, scale up production to the...

This three-year, $480,000 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the development of sustainable catalysts and dehydrocoupling chemistry at Arizona State University. Principal Investigator Ryan J. Trovitch will study trends in earth-abundant metal catalysts to synthesize value-added chemicals and polymers more efficiently. Initial work will target precursors for semiconductor manufacturing. The project...

This three-year, $219,632 Project Grant from the National Science Foundation's Division of Chemistry and Mathematical and Physical Sciences program will support the development of new base-free ruthenium-catalyzed hydrogen transfer reactions. Principal Investigator Steven Kalman of Stockton University is working to design catalysts that can add hydrogen to organic compounds under milder conditions without the need for specialized equipment or hydrogen gas storage. The goal is to simplify and...

This Project Grant award, funded by the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049), supports Professor Stefan Bernhard of Carnegie Mellon University in developing data-driven, automated methodologies to study and control light-driven catalytic processes. The $575,000 award, spanning September 2024 to August 2027, aims to advance sustainable chemistry through new approaches to photocatalytic hydrogen generation from bio-based feedstocks like...

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...