Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory study

Applied Surface Science

Volumn 276, Issue , 2013, Pages 369-376

  Qi, Ke Zhen ^a   Wang, Gui Chang ^a,b   Zheng, Wen Jun ^a  

^a NANKAI UNIVERSITY   (China)

^b SHANXI DATONG UNIVERSITY   (China)

Author keywords

DFT calculation; Ethane hydrogenolysis; Molybdenum carbide; Slab model; Structure sensitivity

Indexed keywords

ACTIVATION ENERGY; ATOMS; CARBIDES; CATALYSTS; ETHANE; HYDROGENOLYSIS; HYDROLYSIS; MOLYBDENUM COMPOUNDS;

DFT CALCULATION; ETHANE HYDROGENOLYSIS; MOLYBDENUM CARBIDE; SLAB MODEL; STRUCTURE SENSITIVITY;

DENSITY FUNCTIONAL THEORY;

EID: 84877582528     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.03.099     Document Type: Article

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