期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 26, 页码 9760-9768出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp710811s
关键词
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A combination of density functional theory (DFT) calculations and dynamic Monte Carlo (DMC) simulations was employed to study the process of O-containing adsorbates formed from the electrochemical discharge of water on Pt(111) in acidic environment. Potential-dependent activation energy and rate coefficients, as input for DMC simulations, were obtained for the electrochemical reactions and for use in DFT calculations. From DMC simulations, we find that OHads is the dominant adsorbate between 0.5-0.8 V, but above 0.8 V OHads and O-ads coexist. Ordered structures are found for OHads at 0.8 V and for O-ads at 0.9 V. These results agree well with cyclic voltammetry and electrochemical-X-ray photoelectron spectroscopy measurements.
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