CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Journal of Catalysis

Volumn 263, Issue 1, 2009, Pages 114-122

  Tang, Qian Lin ^a   Hong, Qi Jun ^a   Liu, Zhi Pan ^a  

^a FUDAN UNIVERSITY   (China)

Author keywords

Carbon dioxide fixation; Copper zirconia catalyst; Density functional theory; Kinetic Monte Carlo; Synergetic effect

Indexed keywords

CARBON DIOXIDE; CATALYSIS; DENSITY FUNCTIONAL THEORY; METHANOL; MONTE CARLO METHODS; PARAMETER ESTIMATION; RADIATION DAMAGE; ZIRCONIA;

BINARY CATALYSTS; BINDING STRENGTHS; CARBON DIOXIDE FIXATION; CATALYTIC KINETICS; CRITICAL PARAMETERS; FIRST PRINCIPLES; INTERFACE MODELS; INTERFACE SITES; KINETIC MONTE CARLO; KINETIC MONTE CARLO SIMULATIONS; OXIDATIVE SPECIES; REACTION CHANNELS; REACTION NETWORKS; REVERSE WATER-GAS-SHIFT REACTIONS; SYNERGETIC EFFECT;

CATALYST SELECTIVITY;

EID: 61849083045     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2009.01.017     Document Type: Article

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