Density functional theory study on water-gas-shift reaction over molybdenum disulfide

Applied Catalysis A: General

Volumn 365, Issue 1, 2009, Pages 62-70

  Shi, Xue Rong ^a,b   Wang, Sheng Guang ^c   Hu, Jia ^a,d   Wang, Hui ^a,b   Chen, Yan Yan ^a,b   Qin, Zhangfeng ^a   Wang, Jianguo ^a  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^d LANZHOU UNIVERSITY   (China)

Author keywords

DFT studies; Molybdenum disulfide; Water gas shift reaction

Indexed keywords

ADSORBED HYDROGEN; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDIES; MOLYBDENUM DISULFIDE; REACTION INTERMEDIATE; REACTION PATHS; REDOX MECHANISM; SIDE REACTIONS; WATER-GAS-SHIFT REACTION; WATER-GAS-SHIFT REACTIONS;

ADSORPTION; DESORPTION; GASES; HYDROGEN; MOLYBDENUM; MOLYBDENUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; SULFUR;

DENSITY FUNCTIONAL THEORY;

EID: 67650141931     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2009.05.050     Document Type: Article

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