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Author(s): Jose L C Fajin
Natalia N D S Cordeiro
Francesc Illas
Jose R B Gomes
Title: Descriptors controlling the catalytic activity of metallic surfaces toward water splitting
Issue Date: 2010
Abstract: Periodic density functional theory (DFT) calculations have been used to unravel the existence of Bronsted-Evans-Polanyi (BEP) relationships for water dissociation on metallic surfaces which constitutes the rate determining step for the technologically important water gas shift reaction In addition it is predicted that nickel surfaces possessing low coordinated atoms could be effective for catalyzing water dissociation Finally it is shown that the adsorption energy of atomic oxygen on a given metallic surface provides an excellent descriptor of the activation energy for water dissociation on that surface thus allowing the screening of large number of metallic and bimetallic systems in a simple way
Subject: Engenharia química
Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

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