Dispersion-corrected density functional theory and classical force field calculations of water loading on a pyrophyllite(001) surface

Journal of Physical Chemistry C

Volumn 116, Issue 32, 2012, Pages 17134-17141

  Zhang, Guozhen ^a,b   Al Saidi, W A ^a,c   Myshakin, Evgeniy M ^b,d   Jordan, Kenneth D ^a,b  

^a UNIVERSITY OF PITTSBURGH   (United States)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^c University of Pittsburgh   (United States)

^d URS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BINDING CONFIGURATION; BINDING MOTIF; CLASSICAL FORCE FIELDS; DENSITY FUNCTIONAL THEORIES (DFT); DFT CALCULATION; DISPERSION CORRECTION; FORCE FIELD CALCULATIONS; GASPHASE; HYDROXYL GROUPS; LOW ENERGIES; OCTAHEDRAL LAYERS; OXYGEN ATOM; STRUCTURAL MOTIFS; WATER ADSORPTION; WATER LOADING; WATER MOLECULE; WATER-WATER INTERACTIONS;

ADSORPTION; BINDING ENERGY; CLAY MINERALS; DISPERSIONS; MOLECULES;

DENSITY FUNCTIONAL THEORY;

EID: 84865142816     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp305801d     Document Type: Article

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