Hydrogen storage enhancement via transition metal decoration on metal organic frameworks: A first-principles study

Nano

Volumn 7, Issue 6, 2012, Pages

  Hwang, Jeongwoon ^a   Park, Changwon ^a   Choi, Keunsu ^a   Cha, Moon Hyun ^a,b   Ahuja, Rajeev ^c   Kim, Dong Wook ^d   Kim, Dong Ok ^d   Sagong, Kil ^d   Joung, Ui Gab ^d   Jeong, Hogyun ^e   Ihm, Jisoon ^a  

^a Seoul National University   (South Korea)

^b Brown University   (United States)

^c UPPSALA UNIVERSITY   (Sweden)

^d Hanwha Corporation   (South Korea)

^e Korea Institute of Science and Technology Information (KISTI)   (South Korea)

Author keywords

Hydrogen storage; metal organic frameworks; transition metal decoration

Indexed keywords

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); BINDING STRENGTH; FIRST-PRINCIPLES STUDY; HYDROGEN STORAGE CAPACITIES; HYDROGEN UPTAKE; LIGAND FIELD; LIGHT TRANSITION METALS; METAL ATOMS; METAL ORGANIC FRAMEWORK; METAL SITES; PROJECTED DENSITY OF STATE; STATE TRANSITIONS;

BINDING ENERGY; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN STORAGE; TRANSITION METALS;

MOLECULES;

EID: 84872728266     PISSN: 17932920     EISSN: None     Source Type: Journal    
DOI: 10.1142/S1793292012500440     Document Type: Article

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