Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study
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| Autores: | , , |
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| 格式: | artículo |
| Fecha de Publicación: | 2015 |
| 实物特征: | We have studied the hydrogen oxidation reaction on various catalytic sites at the water/Pt(100) interface with first-principles direct molecular dynamics and minimum energy pathway calculations. The calculations indicate that the mechanism for electro-oxidation of H2 on terrace sites of the Pt(100) surface depends on the concentration of inactive adsorbed hydrogen on the electrode surface. Near the reversible potential, the electro-oxidation follows the Tafel-Volmer homolytic cleavage of H2 at low coverage of adsorbed hydrogen. If the surface is covered with ca. 1 monolayer of hydrogen, however, the oxidation proceeds by the Heyrovsky-Volmer mechanism. We found good agreement between measured and predicted Tafel plots, indicating that hydrogen oxidation/reduction reaction on Pt(100) takes place via the Heyrovsky-Volmer mechanism under ca. 1 monolayer coverage of inactive adsorbed hydrogen. © 2015, Springer Science+Business Media New York. |
| País: | Repositorio UNA |
| 机构: | Universidad Nacional de Costa Rica |
| Repositorio: | Repositorio UNA |
| 语言: | Inglés |
| OAI Identifier: | oai:null:11056/17775 |
| 在线阅读: | http://hdl.handle.net/11056/17775 |
| Palabra clave: | ELECTROCATALYSIS SURFACE CATALYSIS FUELL CELLS PROTON COUPLED ELECTRON TRANSFER HEYROVOSKY TAFEL VOLMER MECHANISMS OXIDACIÓN CATALÍSIS |