Investigation of oxygen-containing group promotion effect on CO 2 -coal interaction by density functional theory

Applied Surface Science

Volumn 299, Issue , 2014, Pages 162-169

  Huang, Xia ^a,b   Chu, Wei ^a,b   Sun, Wenjing ^a,c   Jiang, Chengfa ^a   Feng, Yanyan ^a   Xue, Ying ^d  

^a SICHUAN UNIVERSITY   (China)

^b Sichuan Provincial Engineering Technology Center for Environmental Protection Catalytic Materials   (China)

^c GUANGDONG MEDICAL UNIVERSITY   (China)

^d Sichuan University   (China)

Author keywords

Coal model; Density functional theory; Hydrogen bond; Oxygen containing graphite

Indexed keywords

ADSORPTION; CARBON DIOXIDE; COAL; GRAPHITE; GROUP THEORY; HYDROGEN BONDS; MOLECULAR ORBITALS; MOLECULES; OXYGEN;

ADSORPTION MECHANISM; COAL MODELS; DISPERSION CORRECTION; ELECTRONIC DISTRIBUTION; GRAPHITE SURFACES; HIGHEST OCCUPIED MOLECULAR ORBITAL; OXYGEN CONTAINING GROUPS; SURFACE OXYGEN-CONTAINING GROUPS;

DENSITY FUNCTIONAL THEORY;

EID: 84896399647     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2014.01.205     Document Type: Article

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