Computational study of silica-supported transition metal fragments for Kubas-type hydrogen storage

Journal of the American Chemical Society

Volumn 132, Issue 48, 2010, Pages 17296-17305

  Skipper, Claire V J ^a   Hamaed, Ahmad ^b   Antonelli, David M ^c   Kaltsoyannis, Nikolas ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF WINDSOR   (Canada)

^c UNIVERSITY OF GLAMORGAN   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION MATERIAL; ADSORPTION ENTHALPIES; ANCILLARY LIGANDS; COMPUTATIONAL STUDIES; ENERGY DIFFERENCES; EXPERIMENTAL OBSERVATION; EXPERIMENTAL SYSTEM; FRONTIER MOLECULAR ORBITALS; FRONTIER ORBITAL ENERGIES; GRADIENT-CORRECTED DENSITY FUNCTIONAL THEORY; HYDRIDE LIGANDS; HYDROGEN STORAGE SYSTEM; INTERACTION ENERGIES; MESOPOROUS SILICA; MOLECULAR FRAGMENTS; MOLECULAR MODELS; STERIC HINDRANCES; SURFACE COVERAGES; TARGET SYSTEMS; TITANIUM CENTERS;

ADSORPTION; CHEMICAL BONDS; CHROMIUM; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ENTHALPY; HYDROGEN; HYDROGEN STORAGE; ISOMERS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; ORGANOMETALLICS; SILICA; TITANIUM; VANADIUM;

LIGANDS;

CHROMIUM; HYDROGEN; LIGAND; SILICON DIOXIDE; TITANIUM; TRANSITION ELEMENT; VANADIUM;

ABSORPTION; ADSORPTION; ARTICLE; CALCULATION; CHEMICAL BINDING; ENERGY; ENTHALPY; KUBAS INTERACTION; MOLECULAR INTERACTION; MOLECULAR MODEL; PREDICTION; QUANTUM CHEMISTRY; STEREOSPECIFICITY;

EID: 78650140238     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja107539j     Document Type: Article

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