DFT studies of the adsorption and dissociation of H2O on the Al13 cluster: Origins of this reactivity and the mechanism for H 2 release

Journal of Molecular Modeling

Volumn 19, Issue 4, 2013, Pages 1789-1799

  Zhao, Jian Ying ^a,b   Zhao, Feng Qi ^c   Gao, Hong Xu ^c   Ju, Xue Hai ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b HUAIYIN NORMAL UNIVERSITY   (China)

^c XI'AN MODERN CHEMISTRY RESEARCH INSTITUTE   (China)

Author keywords

Al13 cluster; DFT; H2 release; Reaction mechanism; Water dissociation

Indexed keywords

ADLAYER; ALUMINUM; HYDROGEN; HYDROXYL GROUP; WATER;

ADSORPTION; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENTHALPY; PRIORITY JOURNAL; STRUCTURE ANALYSIS; WATER STRUCTURE;

EID: 84876407205     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1730-7     Document Type: Article

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