Liao Yiming, Peng Ruochen, Peng Shudi, Zeng Wen, Zhou Qu
College of Engineering and Technology, Southwest University, Chongqing 400715, China.
Chongqing Electric Power Research Institute, State Grid Chongqing Electric Power Company, Chongqing 401123, China.
Nanomaterials (Basel). 2021 Jan 16;11(1):231. doi: 10.3390/nano11010231.
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 and CH 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 and CH are obviously better than the IG system. Furthermore, by comparing the two doping systems, CrG system exhibits more outstanding adsorption performances to H and CH, especially for CH 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 CH gas-sensing detection.
为了找到一种用于变压器油中溶解气体的优异传感材料，构建了本征石墨烯（IG）、锗掺杂石墨烯（GeG）和铬掺杂石墨烯（CrG）对H和CH气体分子的吸附结构。通过研究锗和铬原子在石墨烯表面的三个潜在掺杂位置，发现碳原子（T）正上方的掺杂位点是最稳定的结构。然后，基于密度泛函计算对这些吸附体系的结构参数、态密度和差分态密度进行了计算和分析。结果表明，GeG和CrG体系对H和CH的吸附性能明显优于IG体系。此外，通过比较两种掺杂体系，CrG体系对H和CH表现出更优异的吸附性能，尤其是对CH气体。最后，最高吸附能（-1.436 eV）和最短吸附距离（1.981 Å）表明铬掺杂石墨烯在CH气敏检测领域具有应用前景。
