A theoretical study of the water gas shift reaction mechanism on Cu(1 1 1) model system

Surface Science

Volumn 603, Issue 13, 2009, Pages 2138-2144

  Tang, Qian Lin ^a   Chen, Zhao Xu ^a   He, Xiang ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

Cu(1 1 1); Density functional theory; Reaction mechanism; Water gas shift reaction

Indexed keywords

ASSOCIATIVE MECHANISMS; CU(1 1 1); DENSITY-FUNCTIONAL METHODS; ELEMENTARY STEPS; INITIAL STAGES; MODEL SYSTEMS; OH GROUPS; OXYGEN ATOMS; RATE-DETERMINING STEPS; RATE-LIMITING STEPS; REACTION MECHANISM; REACTION PATHWAYS; REACTION SYSTEMS; REDOX MECHANISMS; SLAB MODELS; SURFACE OXYGENS; THEORETICAL STUDIES; WATER DISSOCIATIONS; WATER GAS SHIFT REACTION;

ATOMS; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; GASES; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS; SODIUM COMPOUNDS;

SURFACE REACTIONS;

EID: 65649099410     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.04.011     Document Type: Article

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