Ab initio study of magnesium and magnesium hydride nanoclusters and nanocrystals: Examining optimal structures and compositions for efficient hydrogen storage

Journal of the American Chemical Society

Volumn 134, Issue 38, 2012, Pages 15914-15922

  Koukaras, Emmanuel N ^a,b   Zdetsis, Aristides D ^a   Sigalas, Michael M ^c  

^a Molecular Engineering Laboratory   (Greece)

^b UNIVERSITY OF PATRAS   (Greece)

^c INSTITUTE OF CHEMICAL ENGINEERING SCIENCES   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO METHOD; AB INITIO STUDY; CCSD; COUPLED CLUSTERS; DESORPTION ENERGY; INFINITE SYSTEM; MAGNESIUM HYDRIDE; METAL HYDRIDES; OPTIMAL REGIONS; OPTIMAL STRUCTURES;

CALCULATIONS; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; DESORPTION; HYDRIDES; HYDROGEN; HYDROGEN STORAGE; NANOCLUSTERS; NANOCRYSTALS; STRUCTURAL OPTIMIZATION;

MAGNESIUM;

CHEMICAL COMPOUND; HYDROGEN; MAGNESIUM; MAGNESIUM HYDRIDE; NANOCRYSTAL; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DESORPTION; ENERGY; REACTION OPTIMIZATION;

EID: 84866683985     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja306344b     Document Type: Article

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