Density functional theory study on structure of molybdenum carbide and catalytic mechanism for methane activation over ZSM-5 zeolite

Cuihua Xuebao/Chinese Journal of Catalysis

Volumn 31, Issue 4, 2010, Pages 415-422

  Xing, Shuangying ^a   Zhou, Danhong ^a   Cao, Liang ^a   Li, Xin ^b  

^a LIAONING NORMAL UNIVERSITY   (China)

^b DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Activation energy; Density functional theory; Methane; Molybdenum carbide; ZSM 5 zeolite

Indexed keywords

ACID SITE; ACTIVE CENTER; C-H BOND; C-H BOND DISSOCIATION; CARBENES; CATALYTIC ACTIVITY; CATALYTIC MECHANISMS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIMER MODEL; EXPERIMENTAL VALUES; FRONTIER MOLECULAR ORBITALS; METHANE ACTIVATION; MOLYBDENUM CARBIDE; ORBITALS; ZSM-5 ZEOLITE; ZSM-5 ZEOLITES;

ACIDS; ACTIVATION ENERGY; CARBIDES; CHEMICAL BONDS; DISSOCIATION; ELECTRONIC STRUCTURE; METHANE; MOLECULAR ORBITALS; MOLYBDENUM; MONOMERS;

DENSITY FUNCTIONAL THEORY;

EID: 77953274524     PISSN: 02539837     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1872-2067(09)60062-0     Document Type: Article

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