Abstract
The O2 adsorptions on three low-index Pt surfaces in pure water and alkaline solution were studied using molecular dynamics (MD) and the potential of mean force methods to determine the effect of OH− coadsorption on O2 adsorption. The MD results indicate that the adsorption configuration of O2 molecules showed differences on various interfaces, resulting in the variation of the stability of O2 adsorption. OH− and H2O coadsorption can affect the O2 adsorption, and represent the competitive relation of adsorption. The results indicate that the coadsorption of OH− and H2O formed a compact H-bonding network, which not only changed the adsorption configuration of O2, but also hindered the migration of O2 molecules from the solution to the adsorption layer. The results obtained in this study provide a theoretical basis for experimental research.
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