Format

Send to

Choose Destination
Phys Chem Chem Phys. 2014 Jul 21;16(27):13699-707. doi: 10.1039/c4cp00760c. Epub 2014 Apr 11.

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

Author information

1
Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802, USA. mjanik@psu.edu.

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.

PMID:
24722828
DOI:
10.1039/c4cp00760c

Supplemental Content

Full text links

Icon for Royal Society of Chemistry
Loading ...
Support Center