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Theoretical Study of CO2 Adsorption on Transition Metal Surfaces

This research focuses on the theoretical exploration of CO2 adsorption on close-packed late transition metal surfaces using the GPAW density functional theory code. Key accomplishments include successfully porting GPAW to U.S. computing resources for future use by the Computational Surface Science and Catalysis group. Major breakthroughs involve the implementation of van der Waals interactions in GPAW calculations to improve the description of CO2's weak binding to metal surfaces. Additionally, the study includes an international graduate internship at CAMD-DTU and mentoring undergraduate PIRE REU participants.

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Theoretical Study of CO2 Adsorption on Transition Metal Surfaces

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  1. Theoretical Study of CO2 Adsorption on Transition Metal SurfacesCarrie A. Farberow, Graduate Student, University of Wisconsin - MadisonAdvisor: Prof. Manos Mavrikakis, Department of Chemical and Biological Engineering • Technical accomplishments: • Learned the GPAW density functional theory code and ported the code to computing resources in the U.S. for future use by the Computational Surface Science and Catalysis research group at the University of Wisconsin - Madison • Completed electronic structure calculations using the GPAW code to study the adsorption of CO2 on close packed late transition metal surfaces Major breakthroughs: Implementation of van der Waals interactions in GPAW calculations to better describe the weak binding between CO2 and transition metal surfaces PIRE Activities:International Graduate Research Internship at CAMD-DTU Other Efforts/Outreach: Mentor for undergraduate PIRE REU participant also from the University of Wisconsin - Madison

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