The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT

Journal of Catalysis

Volumn 293, Issue , 2012, Pages 205-214

  Rasmussen, Dominik Bjorn ^a   Janssens, Ton V W ^a   Temel, Burcin ^a   Bligaard, Thomas ^b,c   Hinnemann, Berit ^a   Helveg, Stig ^a   Sehested, Jens ^a  

^a HALDOR TOPSØE A S   (Denmark)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^c SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

Adsorbate metal complex; Coalescence; Cu ZnO catalysts; Density functional theory calculations; Methanol synthesis; Ostwald ripening; Sintering; Water gas shift

Indexed keywords

ADSORBATE-METAL COMPLEX; CU/ZNO CATALYST; DENSITY FUNCTIONAL THEORY CALCULATIONS; METHANOL SYNTHESIS; WATER-GAS SHIFTS;

CATALYST DEACTIVATION; CHEMICAL SHIFT; COALESCENCE; DENSITY FUNCTIONAL THEORY; METAL COMPLEXES; METHANOL; OSTWALD RIPENING; SYNTHESIS GAS; SYNTHESIS GAS MANUFACTURE; WATER GAS SHIFT; ZINC OXIDE;

SINTERING;

EID: 84864947518     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2012.07.001     Document Type: Article

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