Removal of 4-chlorophenol using graphene, graphene oxide, and a-doped graphene (A = N, B): A computational study

International Journal of Quantum Chemistry

Volumn 113, Issue 15, 2013, Pages 1931-1939

  Cortés Arriagada, Diego ^a   Sanhueza, Luís ^b   Wrighton, Kerry ^a  

^a UNIVERSIDAD DE SANTIAGO DE CHILE   (Chile)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

Author keywords

4 chlorophenol; DFT D; doped graphene; Graphene; graphene oxide

Indexed keywords

4-CHLOROPHENOL; COMPUTATIONAL STUDIES; DFT-D; FUNCTIONALIZED GRAPHENE; GRAPHENE OXIDES; HYDROGEN BOND INTERACTION; MOLECULAR DYNAMICS CALCULATION; VAN DER WAALS CORRECTION;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; HYDROGEN BONDS; MOLECULAR DYNAMICS; PHENOLS; VAN DER WAALS FORCES;

GRAPHENE;

EID: 84879210911     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24416     Document Type: Article

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