Analysis of the sensing performance of Ag-doped Ti3C2O2 MXene for characteristic gases in transformer oil

Using the DMol 3 module of Material Studio, first-principles calculations were performed to analyze the sensing performance of Ti 3 C 2 O 2 and Ag-doped Ti 3 C 2 O 2 for dissolved gases in oil. Research data indicate that the adsorption energies of Ti 3 C 2 O 2 for CO before and after Ag doping are −0.232 eV and − 1.194 eV, respectively. The introduction of Ag enhances charge transfer from CO gas to the material, thereby improving the adsorption performance of the material for CO. The adsorption energies for CO 2 on Ti 3 C 2 O 2 and Ag-Ti 3 C 2 O 2 are −0.329 eV and − 0.320 eV, respectively. For CH 4 , these values are −0.278 eV and − 0.370 eV, respectively. • The optimal doping structure of Ti 3 C 2 O 2 and Ag-doped Ti 3 C 2 O 2 were discussed in detail. • The adsorption properties of Ti 3 C 2 O 2 and Ag-doped Ti 3 C 2 O 2 toward dissolved gases (CO, CO 2 , CH 4 ) in oil was analyzed in detail. • The electronic properties of CO, CO 2 , and CH 4 molecules on Ti 3 C 2 O 2 and Ag-doped Ti 3 C 2 O 2 were discussed in detail.