Molecular simulation of hydrogen adsorption in metal-organic frameworks

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Volumn 357, Issue 1-3, 2010, Pages 35-42

  Fischer, Michael ^a   Hoffmann, Frank ^a   Fröba, Michael ^a  

^a UNIVERSITY OF HAMBURG   (Germany)

Author keywords

Adsorption; Density functional theory calculations; Grand canonical Monte Carlo simulations; Hydrogen storage; Metal organic frameworks; Molecular simulation

Indexed keywords

COMPUTER SIMULATION; GAS ADSORPTION; HYDROGEN; HYDROGEN STORAGE; METALS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; ZINC;

ADSORPTION CHARACTERISTIC; ADSORPTION DENSITIES; CANONICAL MONTE CARLO; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIHYDROGEN; FORCE FIELDS; HYDROGEN ADSORPTION; HYDROGEN IN METALS; HYDROGEN STORAGE METAL; METAL ORGANIC FRAMEWORK; MOLECULAR SIMULATIONS; PERIODIC MODELS; POTENTIAL MODEL; SIMULATION TECHNIQUE; UNSATURATED METALS;

DENSITY FUNCTIONAL THEORY;

COPPER; CYCLOBUTANE DERIVATIVE; HYDROGEN; OXYGEN; SULFUR; TEREPHTHALIC ACID; ZINC; ZINC OXIDE;

ADSORPTION; ARTICLE; DENSITY FUNCTIONAL THEORY; ENTHALPY; GRAVIMETRY; ISOTHERM; MASS FRAGMENTOGRAPHY; MONTE CARLO METHOD; NEUTRON DIFFRACTION; PARTICLE SIZE; PRIORITY JOURNAL; VOLUMETRY;

EID: 77049127756     PISSN: 09277757     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.colsurfa.2009.11.025     Document Type: Article

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