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Mechanism for the electrooxidation of water to OH and O bonded to platinum: quantum chemical theory by Alfred B. Anderson; Nikolay M. Neshev; Reyimjan A. Sidik; Paul Shiller is a Engineering article available to read on EtoBox.

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Based on B3LYP hybrid density functional calculations, it is concluded from activation and reaction energies that OH will not form on a Pt dimer by OH bond cleavage in H 2 O: ðiÞ Neither will the hydroxyl bond dissociate over the Pt dimer: ðiiÞ Recent experimental measurements for Pt surfaces yield Pt Ã/O and Pt Ã/H bond strengths that lead to the same conclusion, and show that the Pt dimer is a worthwhile model for the above chemistry on Pt surfaces. This means that the initial step in the electrochemical generation of OH(ads) on platinum electrodes is not O Ã/H bond cleavage in H 2 O over a dual Pt site as previously proposed. Bond strengths similar to Pt Ã/O and Pt Ã/H surface values are also calculated for H 2 O, OH, and H bonded to a single Pt atom. This allows the calculation of potential-dependent activation energies for oxidative deprotonation of H 2 O and OH over a onefold surface site modeled by a single Pt atom by using an approach recently developed in this laboratory. Transition states are calculated with respect to hydrogen bonded precursors using the following optimized structure models: ðiiiÞ and ðivÞ The activation energies for (iii) and (iv), based on ab initio MP

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Author

Alfred B. Anderson; Nikolay M. Neshev; Reyimjan A. Sidik; Paul Shiller

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0013-4686)

Published

2002

Language

EN

Field

Engineering (Physical Sciences)