Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study

International Journal of Hydrogen Energy

Volumn 38, Issue 7, 2013, Pages 3041-3049

  Sen, D ^a   Thapa, R ^b   Chattopadhyay, K K ^a  

^a JADAVPUR UNIVERSITY   (India)

^b Ulsan National Institute of Science and Technology   (South Korea)

Author keywords

DFT; Double vacancy; Graphene; Hydrogen storage; Pd cluster

Indexed keywords

ADSORPTION ENERGIES; BRIDGE SITES; C-C BONDS; CANONICAL ENSEMBLE; CHARGE SHARING; COMPARATIVE ANALYSIS; DEFECT SITES; DENSITY FUNCTIONAL THEORIES (DFT); DFT; ENERGY WINDOWS; ENHANCED STABILITY; FIRST-PRINCIPLES STUDY; GRAPHENE SHEETS; HIGHLY STABLES; HYDROGEN STORAGE MEDIA; MD CALCULATIONS; NET CHARGES; ORBITALS; PD CLUSTERS; VACANCY DEFECTS;

ADSORPTION; CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; HYDROGEN STORAGE; MOLECULAR DYNAMICS; MOLECULES; VACANCIES;

GRAPHENE;

EID: 84873739983     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2012.12.113     Document Type: Article

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