Iron-decorated, functionalized metal organic framework for high-capacity hydrogen storage: First-principles calculations

Journal of Physical Chemistry C

Volumn 114, Issue 33, 2010, Pages 14276-14280

  Cha, Moon Hyun ^a   Nguyen, Manh Cuong ^a   Lee, Yea Lee ^a   Im, Jino ^a   Ihm, Jisoon ^a  

^a Seoul National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; D ORBITALS; DENSITY FUNCTIONAL THEORY CALCULATIONS; EQUILIBRIUM THERMODYNAMICS; FE ATOMS; FIRST-PRINCIPLES CALCULATION; FUNCTIONALIZED; GRAND CANONICAL MONTE CARLO SIMULATION; GRAVIMETRIC STORAGE DENSITY; HIGH-CAPACITY; HYDROGEN MOLECULE; HYDROGEN STORAGE CAPACITIES; HYDROXYL GROUPS; ISORETICULAR METAL-ORGANIC FRAMEWORKS; METAL ORGANIC FRAMEWORK; ROOM TEMPERATURE; SPIN CONFIGURATIONS;

ATOMS; BINDING ENERGY; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; HYDROGEN; MONTE CARLO METHODS; NUCLEAR ENERGY; ORGANIC POLYMERS; ORGANOMETALLICS; POTENTIAL ENERGY;

HYDROGEN STORAGE;

EID: 77955870814     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp101346y     Document Type: Article

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