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The adsorption and diffusion of H atoms on beta-PtO2(001) surface have beenstudied using first-principles calculations. The chemisorbed H atoms are foundto bind preferentially on the top sites of O atoms due to the much largeradsorption energies with comparison to adsorption atop Pt atoms. The calculatedenergy barriers along the optimal diffusion paths are comparable with that of Hdiffusion on Pt(111). Within the WKB approximation, the nuclear quantum effects(NQEs) along the diffusion paths are investigated. It turns out that the NQEsare significant for the surface diffusion of H at room temperature and play adominant role in cryogenic conditions.

Adsorption and Diffusion of H Atoms on beta-PtO2 Surface: The Role of Nuclear Quantum Effects