Electron transfer study between hydrogen molecules and graphene surface

Abstract

Electron transfer studies on the interaction of graphene surface and hydrogen (H2) molecules have been carried out. The calculations were based on the Density Functional Theory (DFT) with a basis set of Generalized-Gradient-Corrected PBE method approach (Perdew-Burke-Ernzerhof). The results showed that the optimum distance (lowest potential energy) between hydrogen molecules on the surface of the graphene was 3.2 Å, and the partial density of state (PDOS) calculation showed that the hydrogen-graphene system band gap was 2.51 eV. The electron transfer shown by the isosurface value indicates that the electron transfer from the p sub orbitals from the surface of the graphene to the hydrogen molecular orbitals was +0.3603 e/Å.