Interaction of H2 with fragments of MOF-5 and its implications for the design and development of new MOFs: A computational study

International Journal of Hydrogen Energy

Volumn 36, Issue 17, 2011, Pages 10737-10747

  Mahesh Kumar, R ^a   Subramanian, V ^a  

^a CENTRAL LEATHER RESEARCH INSTITUTE   (India)

Author keywords

Ab initio; DF DFT SAPT; Hydrogen storage; Metal organic frameworks; VASP

Indexed keywords

AB INITIO; BINDING AFFINITIES; CCSD; COMPLETE BASIS SET LIMIT; COMPUTATIONAL STUDIES; COUPLED-CLUSTER METHODS; DESIGN AND DEVELOPMENT; DF-DFT-SAPT; DISPERSIVE INTERACTIONS; INTERACTION ENERGIES; INTERMOLECULAR COMPLEXES; ISOMORPHIC SUBSTITUTION; METAL ORGANIC FRAMEWORK; METAL-ORGANIC FRAMEWORKS; NON-ITERATIVE; ORGANIC LIGANDS; ORGANIC LINKERS; PERTURBATION THEORY; VASP;

ADSORPTION; BINDING ENERGY; COPPER; HYDROGEN STORAGE; JAVA PROGRAMMING LANGUAGE; METAL IONS; PERTURBATION TECHNIQUES;

DENSITY FUNCTIONAL THEORY;

EID: 80051601926     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.05.118     Document Type: Article

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