Physical-McElvain Seminar – Prof. Andrew Rappe (University of Pennsylvania)

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@ 11:00 am - 12:00 pm

Title: New First-Principles Methods and Insights into Surface Catalysis: Reconstructions, Pathways, and Mechanochemistry


Theoretical understanding of chemical processes occurring at surfaces can enable new technological advances toward a future powered with renewable energy. In this talk, we will first present works which showcase the role of surface reconstruction in driving electrocatalytic CO2 reduction reaction (CO2RR) toward value added chemicals and green H2 production. Next, bioinspired active site design to attain facile CO2 activation on a metallic surface will be presented. At the end, we will show how one can perform dynamic catalysis by exploiting mechanochemical molecular motion and a new method to predict lowest-energy reconstructed surfaces in an automated way.

Nickel phosphides (NixPy) can be deployed as cost-effective electrocatalysts, as they are made from earth abundant elements. Via density functional theory calculations, we first investigate the stoichiometric and non-stoichiometric surface reconstructions of six different NixPy under electrochemical conditions and illustrate the implications of such reconstructions for the catalytic activity toward

Host: Prof. Ryan McDonnel / Prof. Willa Mihalyi-Koch