Enhanced hydrogen sensing properties of graphene by introducing a mono-atom-vacancy

Publication Type:
Journal Article
Physical Chemistry Chemical Physics, 2013, 15 (48), pp. 21016 - 21022
Issue Date:
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To facilitate the dissociative adsorption of H 2 molecules on pristine graphene, the addition of a mono-atom-vacancy to graphene is proposed. This leads to reduction of the dissociative energy barrier for a H 2 molecule on graphene from 3.097 to 0.805 eV for the first H 2 and 0.869 eV for the second, according to first principles calculations. As a result, two H 2 molecules can be easily dissociatively adsorbed on this defected graphene at room temperature. The electronic structure and conductivity of the graphene change significantly after H 2 adsorption. In addition, the related dissociative adsorption phase diagrams under different temperatures and partial pressures show that this dissociative adsorption at room temperature is very sensitive (10 -35 mol L -1 ). Therefore, this defected graphene is promising for ultra-sensitive room temperature hydrogen sensing. © 2013 the Owner Societies.
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