NSF-DFG Echem: CAS: Synergistic Experimental and Computational Approaches to Designing Electrocatalysts with Proton-Responsive Ligand Architectures

With the support of the Chemical Catalysis program in the Division of Chemistry, Demyan Prokopchuk of Rutgers University-Newark will design electrocatalysts for generating chemical fuels. Storing and releasing electrical energy in the form of chemical bonds is attractive because of its scalability and flexibility for short or long term fuel deployment.

Fundamental research into the sustainable production of energy-dense chemical fuels will be essential for an environmentally responsible energy future. To that end, this research program will develop biologically-inspired electrocatalysts using Earth-abundant metals. To accelerate electrocatalyst development, the program will focus on understanding reaction mechanisms by combining the unique expertise of experimental chemists at Rutgers in the US and theoretical chemists at the University of Bonn in Germany.

Students from US and German institutions will participate in cross-border research exchanges. Partnering with a local glassblowing organization for underprivileged youth will engage Professor Prokopchuk with the community. Undergraduate participation will be integrated into these research efforts through minority scholarship programs, summer internship opportunities, and upper-level chemistry research projects.

The project was awarded through the "NSF-DFG Lead Agency Activity in Electrosynthesis and Electrocatalysis (NSF-DFG EChem)" opportunity, a collaborative solicitation that involves NSF and Deutsche Forschungsgemeinschaft (DFG).

In partnership with collaborators at the University of Bonn in Germany, Demyan Prokopchuk of Rutgers University-Newark will design earth-abundant metal-base electrocatalysts for chemical fuel generation. Enzymes have evolved in remarkable ways to efficiently and selectively activate small molecules under mild biological conditions using earth-abundant metals (EAMs) shrouded by enzymatic scaffolding.

Thus, coaxing EAMs to catalyze reactions under abiotic conditions while replicating the activity and efficiency of their enzymatic relatives remains a challenge in the arena of fundamental science. This program will focus on designing synthetically tractable homogeneous EAM electrocatalysts with biologically-inspired amine functionalized ligands at Rutgers in the US and will be tightly coupled with computational datasets to guide laboratory efforts with collaborators at the University of Bonn in Germany.

Synergistic cooperation between experimental and theoretical chemists will survey free energy landscapes by using state-of-the-art quantum chemical methods. Electrocatalyst performance will be assessed by understating reaction mechanisms and probing scaling relationships. Students from German and US institutions will participate in international research exchanges.

Dr. Prokopchuk will engage with the community, including youth from underprivileged youth in partnership with a local glassblowing organization. Undergraduate participation will be integrated into these research efforts through minority scholarship programs, summer internship opportunities, and upper-level chemistry research projects.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.