First principles studies for the dissociative adsorption of H2 on graphene

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Abstract
We investigate and discuss the interaction of H2 with graphene based on density functional (DFT) theory. We calculate the potential energy surfaces for the dissociative adsorption of H2 on highly symmetric sites on graphene. Our calculation results show that reconstructions of the carbon atoms play an important role in the H2 -graphene interactions. Activation barrier for H2 dissociation on an unrelaxed graphene is considerably high, ∼4.3 eV for a T–H–T geometry and ∼4.7 eV for a T–B–T geometry. The T–H–T(T–B–T) geometry means that the center of mass position of H2 is at the hollow(bridge) site, and the two H atoms are directed towards the top sites on the graphene. On the other hand, when the carbon atoms are allowed to relax, the activation barrier decreases, and becoming 3.3 eV for the T–H–T geometry and 3.9 eV for the T–B–T geometry. In this case, the two carbon atoms near the hydrogen atoms move 0.33 Å towards the gas phase for the T–H–T geometry and 0.26 Å for the T–B–T geometry.