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Issue 27, 2014
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Alkali cation specific adsorption onto fcc(111) transition metal electrodes

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Abstract

The presence of alkali cations in electrolyte solutions is known to impact the rate of electrocatalytic reactions, though the mechanism of such impact is not conclusively determined. We use density functional theory (DFT) to examine the specific adsorption of alkali cations to fcc(111) electrode surfaces, as specific adsorption may block catalyst sites or otherwise impact surface catalytic chemistry. Solvation of the cation–metal surface structure was investigated using explicit water models. Computed equilibrium potentials for alkali cation adsorption suggest that alkali and alkaline earth cations will specifically adsorb onto Pt(111) and Pd(111) surfaces in the potential range of hydrogen oxidation and hydrogen evolution catalysis in alkaline solutions.

Graphical abstract: Alkali cation specific adsorption onto fcc(111) transition metal electrodes

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Supplementary files

Article information


Submitted
20 Feb 2014
Accepted
03 Apr 2014
First published
03 Apr 2014

Phys. Chem. Chem. Phys., 2014,16, 13699-13707
Article type
Paper

Alkali cation specific adsorption onto fcc(111) transition metal electrodes

J. N. Mills, I. T. McCrum and M. J. Janik, Phys. Chem. Chem. Phys., 2014, 16, 13699
DOI: 10.1039/C4CP00760C

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