Abstract
First-principles theory has been applied to study the coadsorption of O2 and H2O on Pt(1 1 1) surface. A series of coadsorption structures were considered in order to determine the most stable configuration. This study shows that the chemisorption state of H2O stabilizes the chemisorption state of O2, while the physisorption state of H2O does not affect the chemisorption state of O2. The adsorption reaction pathways for these structures were identified, and the chemisorption state of H2O was found to promote the O2 chemisorption, while the physisorption state of H2O hinders the O2 chemisorption. These results could shed light on the detailed interpretation of the O2 adsorption processes on Pt(1 1 1) surface.
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