Journal
ELECTROCHIMICA ACTA
Volume 173, Issue -, Pages 302-309Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2015.05.036
Keywords
specific adsorption; density functional theory; copper electrochemistry
Categories
Funding
- National Science Foundation [CBET - 1264104]
- Pennsylvania State University Diefenderfer Graduate Fellowship
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1263951] Funding Source: National Science Foundation
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functional theory is used to investigate the specific adsorption of aqueous F-, Cl-, Br-, and I- onto Cu (111), (100), and (211) surfaces. The adsorption is increasingly favorable in the order of F- < Cl- < Br- < I-. The adsorption has a weak dependence on the surface facet, with adsorption most favorable on Cu (100) and least favorable on Cu (111). Potential ranges where specific adsorption would be expected on each facet are reported. The thermodynamics of bulk copper halide (CuX, CuX2) formation are also investigated as a function of potential. CuX formation occurs at potentials slightly more positive of halide specific adsorption and of copper oxidation in aqueous electrolytes. Specifically adsorbed halides and bulk CuX may be present during a variety of electrochemical reactions carried out over a Cu electrode in halide containing electrolyte solutions. (C) 2015 Elsevier Ltd. All rights reserved.
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