First-Principles Calculations to Investigate the Oxidation Mechanism of Pristine MoS2 and Ti-Doped MoS2

Generally, MoS2 is easily oxidized when exposed to oxygen, and the antioxidation mechanism of MoS2 is still a challenge. Thus, more efforts were made to greatly improve its antioxidation performance. It was reported that the Ti atom doped with MoS2 was treated as the effective method to enhance its antioxidation performance; however, the detailed antioxidation mechanism was not well understood. Superior to experimental methods, the first-principles method could provide deep insight into the atomic information and serve as a useful tool to gain an understanding of the antioxidation mechanisms of the doped MoS2; thus, the antioxidation behavior of the Ti-doped MoS2 was investigated in detail using first-principles calculations. However, an opposing conclusion was obtained from the calculated results compared to the previous experimental results; that is, the incorporation of the Ti atom was not helpful for improving the antioxidation performance of MoS2. The strange phenomenon was well probed and discussed in detail, and understanding the oxidation mechanism of the Ti-doped MoS2 would be helpful for expanding its applications in the ambient atmosphere.