The National Science Foundation (NSF) awarded a $561,518 Project Grant to The Pennsylvania State University, doing business as Penn State, on December 15, 2024 under the Engineering program (CFDA 47.041). The grant supports the development of multiscale modeling methods to examine electrocatalytic reactions relevant to clean energy applications such as hydrogen fuel cells, water electrolysis, and electrochemical conversion of carbon dioxide. The research team will integrate quantum chemistry techniques with classical molecular dynamics to predict how changes in metal catalysts or electrolyte ions impact the rates of key chemical conversions, with the goal of guiding the selection of materials for efficient energy processes. The computational tools and educational modules produced through this project will also be shared with the broader research community.
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