The Adsorption of H(2) and C(2)H(2) on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

In order to find an excellent sensing material for dissolved gases in transformer oil, the adsorption structures of intrinsic graphene (IG), Ge-doped graphene (GeG), and Cr-doped graphene (CrG) to H(2) and C(2)H(2) gas molecules were built. It was found that the doping site right above C atom (T) was the most stable structure by studying three potential doping positions of the Ge and Cr atom on the graphene surface. Then, the structural parameters, density of states, and difference state density of these adsorption systems were calculated and analyzed based on the density functional calculations. The results show that the adsorption properties of GeG and CrG systems for H(2) and C(2)H(2) are obviously better than the IG system. Furthermore, by comparing the two doping systems, CrG system exhibits more outstanding adsorption performances to H(2) and C(2)H(2), especially for C(2)H(2) gas. Finally, the highest adsorption energy (−1.436 eV) and the shortest adsorption distance (1.981 Å) indicate that Cr-doped graphene is promising in the field of C(2)H(2) gas-sensing detection.