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Articles you may be interested inA first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage J. Chem. Phys. 141, 084711 (2014); 10.1063/1.4893177First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Liair batteries Transmission electron microscopy ͑TEM͒ technique was used to investigate the structure of carbon nanowalls ͑CNWs͒. The TEM observation clearly indicated the existence of the bended graphene structure in boundary regions between the crystallites of CNWs. According to this TEM result, the first-principles calculation was employed for the bended coronene molecule as the model of the boundary region between the crystallites of CNWs, to elucidate the mechanism of the hydrogen adsorption to CNWs. The hydrogen adsorption energies onto both on-top and hollow sites become greater as the bending angle increases, because the electronic structure of the carbon atom at the adsorption site changes from sp 2 to sp 3 hybridization character by natural bond orbital analysis. Our computational result is reasonably consistent with the specific feature of hydrogen adsorption to CNWs, which had been reported in our previous work by ultraviolet photoelectron spectroscopy and temperature program desorption measurements by Kinoshita et al.͓Chem. Phys. Lett. 450, 360 ͑2008͔͒.