Hydrogen adsorption on lithium-functionalized calixarenes: A computational study

Journal of Physical Chemistry C

Volumn 112, Issue 49, 2008, Pages 19676-19679

  Venkataramanan, Natarajan Sathiyamoorthy ^a   Sahara, Ryoji ^a   Mizuseki, Hiroshi ^a   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; AVERAGE BINDING ENERGIES; CALIX ARENES; CALIXARENE; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL THEORIES; FUNCTIONALIZED; GRAVIMETRIC DENSITIES; HYDROGEN ADSORPTIONS; HYDROGEN MOLECULES; PAIR DISTRIBUTION FUNCTIONS;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; DYNAMICS; GAS ADSORPTION; HYDROGEN; LITHIUM; MOLECULAR DYNAMICS; MOLECULES; PHENOLS; PROBABILITY DENSITY FUNCTION;

HYDROGEN STORAGE;

EID: 58149340130     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp808899t     Document Type: Article

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