Prediction of CO 2 adsorption properties in zeolites using force fields derived from periodic dispersion-corrected DFT calculations

Journal of Physical Chemistry C

Volumn 116, Issue 19, 2012, Pages 10692-10701

  Fang, Hanjun ^a   Kamakoti, Preeti ^b   Zang, Ji ^a   Cundy, Stephen ^b   Paur, Charanjit ^b   Ravikovitch, Peter I ^b   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCESSIBLE VOLUME; ADSORBED MOLECULES; ADSORPTION PROPERTIES; ATOMISTIC SIMULATIONS; CLASSICAL FORCE FIELDS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DFT METHOD; EXPERIMENTAL DATA; FERRIERITE; FORCE FIELDS; HEATS OF ADSORPTION; MICRO-CALORIMETRY; MOLECULAR ADSORPTION; MOLECULAR SIMULATIONS; NANOPOROUS MATERIALS; RANDOM SAMPLING; SILICEOUS ZEOLITE;

ADSORPTION; ADSORPTION ISOTHERMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; EXPERIMENTS; POROUS MATERIALS; QUANTUM CHEMISTRY; SILICON; SODIUM; ZEOLITES;

CARBON DIOXIDE;

EID: 84862114359     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp302433b     Document Type: Article

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