Adsorption and Sensing Performance of Pt(1-3)-Modified TiSe2 for Dissolved Gas (CH4, C2H2, and CO) in Transformer Oil: A DFT Study

Based on density functional calculations, the adsorption and gas sensing properties of transition metal Pt(1-3)-modified TiSe₂ for dissolved gas (CH₄, C₂H₂, CO) in transformer oil were studied in this paper. Firstly, the stable structures, density of states, and energy bands of Pt(1-3)-modified TiSe₂ were calculated. Then, the structure parameters, density of states, electrostatic potential distribution, and desorption time of Pt(1-3)-modified TiSe₂ after adsorbing CH₄, C₂H₂, and CO gas were calculated. The results show that the large binding energy between the transition metal Pt(1-3) modification and the TiSe₂ substrate indicates that the modification systems have good structural stability. On the one hand, Pt(1-3) modification improves the conductivity of TiSe₂. 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 TiSe₂ significantly improves the adsorption and gas sensing performance of gas sensing materials for CH₄, C₂H₂, and CO, which provides a new idea for the study of gas sensing materials for online monitoring of transformer working conditions.