期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4922615
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资金
- Deutsche Forschungsgemeinschaft (DFG) through the research unit FOR 1376 (DFG) [GR 1503/21-1]
- Baden-Wurttemberg Foundation within the Network of Excellence Functional Nanostructures
- National Science Foundation under CAREER Award [DMR-1056587]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1542776] Funding Source: National Science Foundation
We present a computational study of the interface of a Pt electrode and an aqueous electrolyte employing semi-empirical dispersion corrections and an implicit solvent model within first-principles calculations. The electrode potential is parametrized within the computational hydrogen electrode scheme. Using one explicit layer, we find that the most realistic interface configuration is a water bilayer in the H-up configuration. Furthermore, we focus on the contribution of the dispersion interaction and the presence of water on H, O, and OH adsorption energies. This study demonstrates that the implicit water scheme represents a computationally efficient method to take the presence of an aqueous electrolyte interface with a metal electrode into account. (C) 2015 AIP Publishing LLC.
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