Electronic structure of unsaturated V2O5(001) and (100)surfaces: Ab initio density functional theory studies

Topics in Catalysis

Volumn 52, Issue 8, 2009, Pages 1105-1115

  Hejduk, P ^a,b   Witko, M ^a   Hermann, K ^b  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

DFT; Electronic structure; Unsaturated surfaces; V2O5

Indexed keywords

AB INITIO; CHARGE DENSITY DISTRIBUTIONS; CHEMICAL PROCESS; DENSITY OF STATE; DFT; DFT METHOD; ELECTRON ACCEPTOR; ELECTROSTATIC POTENTIAL MAPS; EXCHANGE-CORRELATION FUNCTIONALS; FRONTIER ORBITALS; GRADIENT-CORRECTED; HYDROCARBON OXIDATION; MAYER BOND ORDERS; NEGATIVE CHARGE; OXYGEN SITE; POSITIVELY CHARGED; RELAXATION ENERGIES; SELECTIVE CATALYTIC REDUCTION OF NO; SURFACE CHEMICAL REACTIONS; SURFACE ORIENTATION; SURFACE OXYGEN; UNSATURATED SURFACES; V2O5; VANADIUM OXIDES; VANADYL;

ATOMS; CALCULATIONS; CATALYTIC OXIDATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROCARBONS; OXYGEN; SELECTIVE CATALYTIC REDUCTION; SURFACES; VANADIUM; VANADIUM ALLOYS; VANADIUM COMPOUNDS;

SURFACE REACTIONS;

EID: 67649658388     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-009-9250-0     Document Type: Conference Paper

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