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Volumn 13, Issue 1, 2012, Pages 140-146

Ab initio molecular dynamics study of water oxidation reaction pathways in mono-Ru catalysts

(6) Vallés Pardo, José Luis a Guijt, Marieke C a Iannuzzi, Marcella b Joya, Khurram S a,c De Groot, Huub J M a Buda, Francesco a

a LEIDEN UNIVERSITY (Netherlands)

b UNIVERSITY OF ZURICH (Switzerland)

c UNIVERSITY OF ENGINEERING AND TECHNOLOGY (Pakistan)

Author keywords

ab initio calculations; density functional calculations; molecular dynamics; ruthenium catalysts; water splitting

Indexed keywords

AROMATIC COMPOUNDS; CALCULATIONS; CATALYST SUPPORTS; DENSITY FUNCTIONAL THEORY; LIGANDS; MOLECULAR DYNAMICS; REACTION INTERMEDIATES; RUTHENIUM COMPOUNDS;

AB INITIO CALCULATIONS; AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; CONCERTED REACTIONS; RUTHENIUM CATALYSTS; SOLVENT ENVIRONMENTS; STRUCTURAL INSTABILITY; WATER SPLITTING;

REACTION KINETICS;

EID: 84855642804 PISSN: 14394235 EISSN: 14397641 Source Type: Journal
DOI: 10.1002/cphc.201100546 Document Type: Article

Times cited : (43)

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