Hydrogen adsorption on graphane: An estimate using ab-initio interaction
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DOI: 10.1016/j.ijhydene.2016.12.107
Abstract: Abstract The interaction between hydrogen molecule and graphane, material synthesized when a graphene plane is fully functionalized by hydrogen atoms, is assessable by quantum mechanical ab-initio calculations. Therefore for hydrogen, it is possible to estimate… read more here.
Keywords: hydrogen; adsorption graphane; interaction; graphane ... See more keywords
Li states on a C–H vacancy in graphane: a first-principles study
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DOI: 10.1039/c7ra06431d
Abstract: Using a hybrid density functional theory approach, we have studied the effect of the interaction of a Li atom with a C–H pair vacancy defect (VCH) in a graphane monolayer on the thermodynamic stability, structural,… read more here.
Keywords: charge doping; vch; li1 vch; occupied states ... See more keywords