Electronic structure of MoO2. DFT periodic and cluster model studies

Applied Catalysis A: General

Volumn 391, Issue 1-2, 2011, Pages 137-143

  Tokarz Sobieraj, Renata ^a   Gryboś, Robert ^a   Witko, Małgorzata ^a  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

DFT calculations; Hydrogen adsorption; Metal metal interactions; Molybdenum dioxide

Indexed keywords

BULK STRUCTURE; CLUSTER MODELS; COORDINATION NUMBER; COVALENT NATURE; DFT CALCULATION; HYDROGEN ADSORPTION; LOCAL PROPERTY; METAL-METAL INTERACTIONS; METAL-OXYGEN BONDS; MOLYBDENUM DIOXIDE; NUCLEOPHILICITIES; ORBITALS; OXYGEN ATOM; PROBE REACTIONS; STRUCTURE AND PROPERTIES; SURFACE CENTERS; SURFACE FORMATION; TRANSITION-METAL OXIDES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FERMI LEVEL; GAS ADSORPTION; HYDROGEN; MOLYBDENUM OXIDE; OXYGEN; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

MOLYBDENUM;

EID: 78650878689     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2010.07.041     Document Type: Article

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