A DFT study on the reaction mechanism for dimethyl carbonate synthesis from methyl carbamate and methanol

Journal of Molecular Catalysis A: Chemical

Volumn 351, Issue , 2011, Pages 29-40

  Gao, Yangyan ^a,b   Peng, Weicai ^a   Zhao, Ning ^a   Wei, Wei ^a   Sun, Yuhan ^a,c  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c SHANGHAI ADVANCED RESEARCH INSTITUTE   (China)

Author keywords

Density functional theory (DFT); Dimethyl carbonate; Methanol; Methyl carbamate

Indexed keywords

ACTIVE SPECIES; BASE CATALYST; CATALYTIC CYCLES; CATALYTICALLY ACTIVE SPECIES; DFT STUDY; DIMETHYL CARBONATE; ELECTROSTATIC POTENTIALS; METHANOLYSIS; METHYL CARBAMATE; ORBITAL ENERGY; REACTION MECHANISM; REACTIVITY PREDICTION; SOLVENT EFFECTS; SOLVENT MODEL;

ACTIVATION ENERGY; CARBONATION; CATALYST ACTIVITY; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; METHANOL; SOLVENTS; ZINC;

SYNTHESIS (CHEMICAL);

EID: 81155134673     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2011.09.006     Document Type: Article

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