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Carrie Farberow Department of Chemical and Biological Engineering University of Wisconsin - Madison. Research Goal: Use theoretical electronic structure methods to understand CO2 adsorption on late transition metal surfaces Payoff:
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Carrie Farberow Department of Chemical and Biological Engineering University of Wisconsin - Madison Research Goal: Use theoretical electronic structure methods to understand CO2 adsorption on late transition metal surfaces Payoff: Propose novel catalysts for the synthesis of methanol from CO2 Theoretical Study of CO2 Adsorption on Transition Metal Surfaces Figure 1. CO2 adsorption on Rh(111) Approach: Calculate the adsorption energy of CO2 on close packed transition metal surfaces using the GPAW density functional theory code Include the van der Waals density functional to describe the weak metal-adsorbate interactions • Results: • Predicted adsorption energies calculated using the revPBE functional are consistently weaker than those calculated using the vdW-DF • The vdw-df contribution is independent of adsorption site • A comparison of vdw-df affects on other intermediates relevant to the methanol synthesis reaction is currently under investigation
