Accurate prediction of hydrogen storage capacity of small boron nitride nanocages by dispersion corrected semi-empirical PM6-DH2 method

International Journal of Hydrogen Energy

Volumn 41, Issue 1, 2016, Pages 392-400

  KInal, Armaʇan ^a   Sayhan, Sinan ^a  

^a EGE UNIVERSITY   (Turkey)

Author keywords

Boron nitride nanocages; Density functional theory; Endohedral doping; Hydrogen storage; PM7 and PM6 DH2; Semi empirical methods

Indexed keywords

BORON NITRIDE; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DISPERSIONS; HYDROGEN; MOLECULES; NITRIDES; STRUCTURES (BUILT OBJECTS);

BOND BREAKING ENERGY; DESTABILIZATION ENERGY; ENDOHEDRAL DOPING; HYDROGEN STORAGE CAPACITIES; NANOCAGES; NON-COVALENT INTERACTION; PM7 AND PM6-DH2; SEMI-EMPIRICAL METHODS;

HYDROGEN STORAGE;

EID: 84954305566     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2015.10.076     Document Type: Article

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