Physical origins of weak H2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons

Journal of Chemical Physics

Volumn 140, Issue 17, 2014, Pages

  Ulman, Kanchan ^a   Bhaumik, Debarati ^a   Wood, Brandon C ^b   Narasimhan, Shobhana ^a  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATED CARBON; ADSORPTION; BINDING ENERGY; CALCULATIONS; FUNCTIONAL GROUPS; HYDROGEN; HYDROGEN STORAGE; MOLECULES; NANORIBBONS; OXYGEN; POROUS MATERIALS;

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); DISPERSION INTERACTION; ELECTRON WITHDRAWING GROUP; FUNCTIONALIZED GRAPHENE; INDUCED DIPOLE MOMENTS; POLAR FUNCTIONAL GROUPS; POROUS CARBON MATERIALS; ZIGZAG GRAPHENE NANORIBBONS;

GRAPHENE;

EID: 84900026862     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4873435     Document Type: Article

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