▎ 摘　　要

Acetone is one of the most commonly used solvents in industrial production. It must be monitored because it easily pollutes the environment due to its strong volatility. Graphene is considered to be excellent gas-adsorbing material. This work used the first principle calculation to study the adsorption property of acetone, CO2, CO, and N2 on Ti-doped graphene (TG). The adsorption properties of TG for the four gases were compared through adsorption energy (Eads), the partial density of states, Bader charge, and charge density analyses. Results showed that the strengths of gas adsorption on TG under the same conditions followed the order of C3H6O > N2>CO > CO2, indicating that TG has a certain selectivity for acetone. In acetone adsorption, the maximum |Eads| can reach 0.755 eV, the charge transfer between TG and acetone was 0.248 e, and the orbital hybridization of Ti and O atoms in acetone indicated the presence of a chemical bond between the atoms. Therefore, Ti-doped graphene has good adsorption and selectivity to acetone gas, which can provide new ideas for the development and application of gas sensors.