Abstract
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 H2 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 H2 and C2H2 are obviously better than the IG system. Furthermore, by comparing the two doping systems, CrG system exhibits more outstanding adsorption performances to H2 and C2H2, especially for C2H2 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 C2H2 gas-sensing detection.
Highlights
Few pieces of literature have been studied using intrinsic graphene (IG), Ge-doped graphene (GeG), and Cr-doped graphene (CrG) as gas-sensing materials for detecting gases dissolved in transformer oil
In this study, the adsorption properties of Ge-doped and Crdoped graphene are investigated to H2 and C2 H2 molecules based on density functional theory (DFT)
It can be found that the two total density of state (TDOS) (Figure 11a) curves are overlapped near the Fermi level and the partial density of state (PDOS) (Figure 11b) diagram of H-1s and C-2p orbitals are hardly hybridized in this area, implying the weak interaction between the C2 H2 molecule and intrinsic graphene and the few charge transfers of adsorption
Summary
There is the weak adsorption capacity of the intrinsic graphene to gas molecules, which limits its application in gas-sensing respects [18,19,20,21]. Metal-doped graphene might be a potential sensing material for detecting oil-dissolved gases. Few pieces of literature have been studied using intrinsic graphene (IG), Ge-doped graphene (GeG), and Cr-doped graphene (CrG) as gas-sensing materials for detecting gases dissolved in transformer oil. In this study, the adsorption properties of Ge-doped and Crdoped graphene are investigated to H2 and C2 H2 molecules based on density functional theory (DFT). The consequences of research provide theoretical guidance for detection of H2 and C2 H2 gas molecules
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