Theoretical investigation of the effect of OH− ions on O2 adsorption on low-index Pt surfaces in alkaline solution
Source abstract
Abstract
Abstract The O 2 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 O 2 adsorption. The MD results indicate that the adsorption configuration of O 2 molecules showed differences on various interfaces, resulting in the variation of the stability of O 2 adsorption. OH − and H 2 O coadsorption can affect the O 2 adsorption, and represent the competitive relation of adsorption. The results indicate that the coadsorption of OH − and H 2 O formed a compact H-bonding network, which not only changed the adsorption configuration of O 2 , but also hindered the migration of O 2 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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OpenAlex topics: Spectroscopy and Quantum Chemical Studies · Catalytic Processes in Materials Science · nanoparticles nucleation surface interactions
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