Abstract
AbstractExperiments suggest that on Pt(110) the Tafel reaction is the rate determining step in hydrogen evolution. We investigate the kinetics of this step on the unreconstructed surface by a combination of density functional theory and grand‐canonical Monte Carlo simulations. We identify two favorable reaction paths: The recombination of a hydrogen atom adsorbed on a bridge site with one adsorbed on top, and an exchange mechanism involving two hydrogen atoms adsorbed on top and one adsorbed on a bridge site. The latter results in a transfer coefficient of two in agreement with experiment, and seems to be the dominant step.
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