DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite

Journal of Molecular Graphics and Modelling

Volumn 41, Issue , 2013, Pages 89-96

  Smykowski, Daniel ^a   Szyja, Bartłomiej ^b,c   Szczygieł, Jerzy ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^c UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Catalyst; CO2 adsorption; DFT; Molecular dynamics; Zeolites

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION PROCESS; ADSORPTION SITE; CATIONIC SITES; DFT; EXTRA-FRAMEWORK CATIONS; GEOMETRY OPTIMIZATION; MOLECULAR DYNAMICS SIMULATIONS;

ADSORPTION; CATALYSTS; MOLECULAR DYNAMICS; MOLECULES; POSITIVE IONS; ZEOLITES; ZINC;

CARBON DIOXIDE;

CARBON DIOXIDE; COPPER; NICKEL; PALLADIUM; ZEOLITE; ZINC; CATION;

ADSORPTION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL INTERACTION; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; CHEMICAL MODEL; CHEMISTRY; THERMODYNAMICS;

ADSORPTION; CARBON DIOXIDE; CATIONS; COPPER; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; NICKEL; PALLADIUM; THERMODYNAMICS; ZEOLITES; ZINC;

EID: 84875547105     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2013.01.009     Document Type: Article

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