Promotion of the water-gas shift reaction by pre-adsorbed oxygen on Cu(hkl) surfaces: A theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 710, Issue 1-3, 2004, Pages 97-104

  Jiang, Ling ^a   Wang, Gui Chang ^a   Cai, Zun Sheng ^a   Pan, Yin Ming ^a   Zhao, Xue Zhuang ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

Activation barrier; Cu(1 0 0); Cu(1 1 0); Cu(1 1 1); Density functional calculations; Pre adsorbed oxygen; UBI QEP; Water gas shift reaction

Indexed keywords

COPPER; HYDROGEN; HYDROXIDE; OXYGEN; WATER;

ADSORPTION; ARTICLE; ATOM; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENERGY TRANSFER; EXPERIMENT; GAS; MODEL; REACTION ANALYSIS; SIMULATION; SURFACE PROPERTY; THEORETICAL STUDY; WATER GAS SHIFT REACTION;

EID: 9744275235     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.09.007     Document Type: Article

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