Project Grant 2541271

Federal Project Grant Award Summary

Worcester Polytechnic Institute has received a $637,801 CAREER (Faculty Early Career Development) award from the National Science Foundation's Directorate for Engineering (CFDA 47.041) to conduct fundamental research on data-enhanced multi-scale simulations for advancing self-assembled monolayers (SAMs) in interfacial electrocatalysis. The five-year project, effective July 1, 2026 through June 30, 2031, focuses on developing copper electrocatalysts covered with thin molecular layers to capture and convert carbon dioxide (CO2) into hydrocarbon fuels. The research employs an integrated computational framework combining physics-based machine learning, density functional theory, and microkinetic modeling to understand how ligand layers control CO2 binding and electrochemical conversion processes under realistic chemical conditions. The project delivers scientific insights into hybrid ligand-metal surfaces capable of performing carbon capture and conversion in a single step, addressing the national challenge of managing industrial CO2 emissions.

Beyond fundamental research products, the award supports integrated research and education outcomes including hands-on student training, development of a new graduate course in applied machine learning, K-12 outreach programming at a local discovery museum, and open educational content disseminated through a public YouTube teaching channel. These educational components support the NSF Engineering directorate's mission to foster innovation and strengthen the engineering workforce while advancing knowledge in sustainable energy technologies and computational methods applicable to environmental challenges.