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Elucidation of the Electrochemical Activation of Water over Pd by First Principles
Author(s) -
Filhol JeanSébastien,
Neurock Matthew
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200502540
Subject(s) - electrochemistry , palladium , polarization (electrochemistry) , ab initio , materials science , metal , phase diagram , ab initio quantum chemistry methods , chemistry , inorganic chemistry , chemical physics , phase (matter) , chemical engineering , electrode , molecule , catalysis , metallurgy , organic chemistry , engineering
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.