Elucidation of the electrochemical activation of water over Pd by first principles

Jean Sébastien Filhol; Matthew Neurock

doi:10.1002/anie.200502540

Elucidation of the electrochemical activation of water over Pd by first principles

Jean Sébastien Filhol, Matthew Neurock

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

372 Scopus citations

Abstract

(Figure Presented) Structural changes that occur at the palladium(111)/water interface during the electrocatalytic oxidation and reduction of water (see picture) have been calculated by ab initio methods. These results have been used to construct an electrochemical phase diagram, and demonstrate the influence of the polarization of the water/metal interface on surface properties.

Original language	English (US)
Pages (from-to)	402-406
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	45
Issue number	3
DOIs	https://doi.org/10.1002/anie.200502540
State	Published - Jan 9 2006

Keywords

Ab initio calculations
Electrochemistry
Phase diagrams
Water chemistry

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10.1002/anie.200502540

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abstract = "(Figure Presented) Structural changes that occur at the palladium(111)/water interface during the electrocatalytic oxidation and reduction of water (see picture) have been calculated by ab initio methods. These results have been used to construct an electrochemical phase diagram, and demonstrate the influence of the polarization of the water/metal interface on surface properties.",

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AB - (Figure Presented) Structural changes that occur at the palladium(111)/water interface during the electrocatalytic oxidation and reduction of water (see picture) have been calculated by ab initio methods. These results have been used to construct an electrochemical phase diagram, and demonstrate the influence of the polarization of the water/metal interface on surface properties.

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KW - Electrochemistry

KW - Phase diagrams

KW - Water chemistry

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Elucidation of the electrochemical activation of water over Pd by first principles

Abstract

Keywords

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