Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5

International Journal of Hydrogen Energy

Volumn 36, Issue 17, 2011, Pages 10816-10827

  Dixit, Mudit ^a   Maark, Tuhina Adit ^b   Pal, Sourav ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

Ab initio calculations; Density functional theory; Hydrogen binding energies; Hydrogen storage; Metal Pi Arene interactions

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AMBIENT TEMPERATURES; BENZENEDICARBOXYLATE; DENSITY FUNCTIONALS; FRONTIER MOLECULAR ORBITALS; GUEST-HOST INTERACTIONS; HYDROGEN ADSORPTION; HYDROGEN BINDING; HYDROGEN BINDING ENERGIES; HYDROGEN UPTAKE; INTERACTION ENERGIES; METAL ATOMS; METAL ORGANIC FRAMEWORK; METAL-PI-ARENE INTERACTIONS; MOLECULAR CALCULATIONS; ORGANIC LINKERS; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DFT; UNIT CELLS;

ALUMINUM; BINDING ENERGY; CALCULATIONS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; HYDROGEN; ION EXCHANGE; JAVA PROGRAMMING LANGUAGE; METALS; MOLECULAR ORBITALS; ORGANOMETALLICS; POTENTIAL ENERGY;

HYDROGEN STORAGE;

EID: 80051582549     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.05.165     Document Type: Article

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