The Adsorption of H2 and C2H2 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 C2H2 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 C2H2 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 C2H2, especially for C2H2 gas. Finally, the highest adsorption energy (-1.436 eV) and the shortest adsorption distance (1.981 angstrom) indicate that Cr-doped graphene is promising in the field of C2H2 gas-sensing detection.

Automated summary

The study investigated the adsorption structures of intrinsic graphene, Ge-doped graphene, and Cr-doped graphene to H-2 and C2H2 gas molecules, finding that the CrG system exhibited superior adsorption performances, especially towards C2H2 gas. The Cr-doped graphene showed the highest adsorption energy and shortest adsorption distance, indicating its promising potential in the field of C2H2 gas-sensing detection.