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- W2022000402 abstract "A combined direct molecular dynamics/density-functional theoretical study of the electro-oxidation of hydrogen at the Pt(1 1 1)/water interface has been carried out to provide insights into the reaction mechanism. The H2 oxidation proceeds via the Heyrovsky process – a heterolytic bond breaking brought about by the impinging hydrogen molecule striking the metal surface. The products are a hydrated H+ ion and a strongly adsorbed hydrogen atom lying nearly flat in a bridging position on the Pt(1 1 1) surface. The bridging H interacts only weakly with the aqueous phase of the metal/solution interface and imparts unique electronic and vibrational properties characteristic of underpotentially deposited H. Potential-dependent activation energies for the hydrogen redox reactions were evaluated." @default.
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- W2022000402 date "2007-09-01" @default.
- W2022000402 modified "2023-10-02" @default.
- W2022000402 title "Direct molecular dynamics and density-functional theoretical study of the electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111)" @default.
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- W2022000402 doi "https://doi.org/10.1016/j.jelechem.2006.10.011" @default.
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