A density functional theory study on the interaction of hydrogen molecule with MOF-177

Molecular Simulation

Volumn 36, Issue 5, 2010, Pages 373-381

  Dangi, Ganga P ^a   Pillai, Renjith S ^b   Somani, Rajesh S ^a   Bajaj, Hari C ^a   Jasra, Raksh V ^b  

^a CSIR CENTRAL SALT AND MARINE CHEMICALS RESEARCH INSTITUTE   (India)

^b RELIANCE INDUSTRIES LIMITED   (India)

Author keywords

Binding energy; DFT; Hydrogen; Metal organic frameworks; MOF 177

Indexed keywords

A-DENSITY; ADSORPTION SITE; HYDROGEN MOLECULE; INORGANIC CLUSTERS; INTERACTION SITE; METAL ORGANIC FRAMEWORK; ORGANIC LINKERS; PRINCIPAL COMPONENTS;

ADSORPTION; DENSITY FUNCTIONAL THEORY; HYDROGEN; MOLECULES; NUCLEAR ENERGY; POTENTIAL ENERGY; ZINC;

BINDING ENERGY;

EID: 77951440907     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020903487404     Document Type: Article

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