A DFT study of the interaction of methane with carbonaceous materials

Meitan Xuebao/Journal of the China Coal Society

Volumn 36, Issue 12, 2011, Pages 1985-1989

  Sun, Wen Jing ^a   Jiang, Cheng Fa ^a   Xue, Ying ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Adsorption; Carbonaceous material; Density functional theory; Dissociation; Methane; Molecular simulation

Indexed keywords

ACTIVE SITE; ADSORPTION ENERGIES; BENZENE RING STRUCTURE; C-H BOND; CARBON ATOMS; CARBONACEOUS MATERIALS; DENSITY FUNCTIONALS; DFT STUDY; DISSOCIATION PATHWAYS; MOLECULAR SIMULATIONS; PHYSICAL ADSORPTION; STRUCTURAL PARAMETER;

ADSORPTION; BENZENE; DISSOCIATION; MATERIALS; PHYSISORPTION;

METHANE;

EID: 84856985756     PISSN: 02539993     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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