A Comparison of Modern Solvation Models for Oxygen Reduction at the Pt(111) Interface
Tom Demeyere,
Chris-Kriton Skylaris
Abstract:Solvation effects play an important role in the thermodynamics of catalytic reactions; however, current implicit solvation models often fail to accurately capture specific local effects, such as hydrogen bonding, limiting their ability to systematically incorporate solvation effects into quantum mechanical simulations. In this study, we investigate the Reference Interaction Site Model (RISM) and apply it to the platinum(111) interface, using the Oxygen Reduction Reaction as a case study. We compare RISM to the… Show more
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