Ding Junsheng, Gui Yingang, Huang Hua
College of Engineering and Technology, Southwest University, Chongqing 400715, China.
Int J Mol Sci. 2025 Apr 23;26(9):3985. doi: 10.3390/ijms26093985.
Based on density functional calculations, the adsorption and gas sensing properties of transition metal Pt(1-3)-modified TiSe for dissolved gas (CH, CH, CO) in transformer oil were studied in this paper. Firstly, the stable structures, density of states, and energy bands of Pt(1-3)-modified TiSe were calculated. Then, the structure parameters, density of states, electrostatic potential distribution, and desorption time of Pt(1-3)-modified TiSe after adsorbing CH, CH, and CO gas were calculated. The results show that the large binding energy between the transition metal Pt(1-3) modification and the TiSe substrate indicates that the modification systems have good structural stability. On the one hand, Pt(1-3) modification improves the conductivity of TiSe. On the other hand, the transition metal Pt(1-3), which acts as the active site for gas adsorption, obviously enhances the gas adsorption effect, resulting in the significant charge transfer and a change in material conductivity. In summary, Pt(1-3)-modified TiSe significantly improves the adsorption and gas sensing performance of gas sensing materials for CH, CH, and CO, which provides a new idea for the study of gas sensing materials for online monitoring of transformer working conditions.
基于密度泛函计算，本文研究了过渡金属Pt(1 - 3)修饰的TiSe对变压器油中溶解气体（CH、CH、CO）的吸附及气敏性能。首先，计算了Pt(1 - 3)修饰的TiSe的稳定结构、态密度和能带。然后，计算了Pt(1 - 3)修饰的TiSe吸附CH、CH和CO气体后的结构参数、态密度、静电势分布和解吸时间。结果表明，过渡金属Pt(1 - 3)修饰与TiSe基底之间的大结合能表明修饰体系具有良好的结构稳定性。一方面，Pt(1 - 3)修饰提高了TiSe的导电性。另一方面，作为气体吸附活性位点的过渡金属Pt(1 - 3)明显增强了气体吸附效果，导致显著的电荷转移和材料导电性的变化。综上所述，Pt(1 - 3)修饰的TiSe显著提高了气敏材料对CH、CH和CO的吸附及气敏性能，为变压器运行工况在线监测气敏材料的研究提供了新思路。
