Computational insight into the initial steps of the mars-van krevelen mechanism: Electron transfer and surface defects in the reduction of polyoxometalates

Journal of the American Chemical Society

Volumn 134, Issue 51, 2012, Pages 20669-20680

  Efremenko, Irena ^a   Neumann, Ronny ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST SURFACES; CO-ORDINATIVELY UNSATURATED; COMPLEX NATURE; DEFECT FORMATION; DISCRETE STRUCTURE; ELECTRON TRANSFER; EXPERIMENTAL OBSERVATION; GASPHASE; HIGH-LEVEL DFT; KEGGIN POLYOXOMETALATE; KEGGIN STRUCTURE; MARS-VAN KREVELEN; METAL ATOMS; METAL DEFECTS; METAL OXIDES; POLYOXOMETALATES; REACTION PATHWAYS; SUBSTRATE ACTIVATION;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; METALS; OXIDES; PROTON TRANSFER; REDOX REACTIONS; REDUCTION; SPHERES; SUBSTRATES;

MOLYBDENUM;

METAL OXIDE; VANADIUM;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; GEOMETRY; OXYGEN TRANSPORT; PROTON TRANSPORT; REACTION ANALYSIS; SURFACE PROPERTY;

EID: 84871569204     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja308625q     Document Type: Article

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