Hydrocarbon adsorption on carbonate mineral surfaces: A first-principles study with van der Waals interactions

Journal of Physical Chemistry C

Volumn 116, Issue 46, 2012, Pages 24538-24548

  Rigo, Vagner A ^a   Metin, Cigdem O ^b   Nguyen, Quoc P ^b   Miranda, Caetano R ^a  

^a UNIVERSIDADE FEDERAL DO ABC   (Brazil)

^b The University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BENZENE; CALCITE; CALCIUM CARBONATE; CALCULATIONS; CARBONATION; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; MAGNESIUM COMPOUNDS; MOLECULES; REDUCTION; VAN DER WAALS FORCES;

ADSORPTION ENERGIES; CARBONATE SURFACES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYDROCARBON ADSORPTION; HYDROCARBON MOLECULES; NUDGED ELASTIC BAND METHODS; VAN DER WAALS INTERACTIONS;

HEXANE;

EID: 84870275927     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306040n     Document Type: Article

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