Journal
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
Volume 55, Issue 42, Pages 11107-11113Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.iecr.6b03087
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Funding
- German Research Foundation (DFG) [1503/21-2]
- Baden-Wurttemberg Foundation
- Network of Competence Functional Nanostruanres. Computer time
- Baden-Wurttemberg government (MWK)
- German Research Foundation (DFG)
- U.S. Army Research Laboratory, Adelphi, USA [MD 20783]
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The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based on density functional theory. The electrolyte has been treated in a grand-canonical approach using the concept of the computational hydrogen electrode. After briefly reviewing the theory and illustrating it using the coadsorption of bromide and hydrogen as an example, the interaction of nitrate with a Pb(111) electrode is addressed. A spontaneous reconstruction of the uppermost Pb layer is observed leading to the formation of a salt-like layer.
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