First-principles study of electronic structure and hydrogen adsorption of 3d transition metal exposed paddle wheel frameworks

Journal of Physical Chemistry C

Volumn 116, Issue 13, 2012, Pages 7386-7392

  Bak, Ji Hyun ^a,c   Le, Viet Duc ^a   Kang, Joongoo ^b   Wei, Su Huai ^b   Kim, Yong Hyun ^a  

^a Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^c PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION METALS; CARBOXYLATE IONS; DIHYDROGEN; EARLY TRANSITION METALS; FERROMAGNETIC COUPLING; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES STUDY; HYDROGEN ADSORPTION; LARGE SURFACE AREA; METAL ORGANIC FRAMEWORK; METAL SITES; METAL-METAL BONDS; NONMAGNETICS; PADDLE WHEELS;

ADSORPTION; BINDING ENERGY; CALCULATIONS; CARBON DIOXIDE; CARBOXYLATION; CHEMICAL BONDS; CHROMIUM; ELECTRONIC STRUCTURE; HYDROGEN STORAGE; MANGANESE; TRANSITION METAL COMPOUNDS; VEHICLES; WHEELS; ZINC;

SCANDIUM;

EID: 84859613645     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp210985a     Document Type: Article

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