Prediction of vibrational frequencies of possible intermediates and side products of the methanol synthesis on ZnO(0001) by ab initio calculations

Journal of Chemical Physics

Volumn 136, Issue 3, 2012, Pages

  Koßmann, Jörg ^a   Roßmller, Guido ^a   Hättig, Christof ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ACTIVATION BARRIERS; DEFECT-FREE SURFACES; EMBEDDED CLUSTERS; FORMATION ENTHALPY; METHANOL SYNTHESIS; METHOXY SPECIES; MONODENTATES; REACTION PATHWAYS; SIDE PRODUCTS; SURFACE SPECIES; SYN-GAS; ZNO;

CALCULATIONS; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; METHANOL; OXYGEN; SURFACE DEFECTS; SYNTHESIS (CHEMICAL); SYNTHESIS GAS; SYNTHESIS GAS MANUFACTURE; ZINC OXIDE;

OXYGEN VACANCIES;

METHANOL; ZINC OXIDE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY; SYNTHESIS; THERMODYNAMICS; VIBRATION;

METHANOL; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; VIBRATION; ZINC OXIDE;

EID: 84856410673     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3671450     Document Type: Article

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