DFT-Based Constrained MD Simulations of Hydrogen Evolution Activities on Pt(111)

Explore advanced computational electrochemistry through this 35-minute conference presentation examining hydrogen evolution reactions on platinum surfaces using density functional theory-based molecular dynamics simulations. Discover how dynamic modeling approaches can resolve long-standing discrepancies between computational predictions and experimental observations in hydrogen evolution activity on Pt(111) surfaces. Learn about the limitations of static DFT representations that neglect entropic effects and understand how constrained molecular dynamics simulations with thermodynamic integration provide more accurate descriptions of the Volmer-Tafel hydrogen evolution pathway. Examine the critical role of hydrogen coverage effects at different surface saturations and understand how potential dependence is incorporated through capacitive models of electrified interfaces. Gain insights into how dynamic descriptions reveal substantially decreased Tafel free energy barriers at full monolayer coverage due to suppressed adlayer dynamics, effects that static calculations typically miss. Compare methodological differences between nudged elastic band (NEB) calculations and ab initio molecular dynamics simulations for electrochemical reactions, understanding when each approach is most appropriate for modeling metal-water interfaces in electrochemical systems.