In the calculation of geometry structures, a 7 × 7 × 1 Γ-centered k-point grid was used according to the convergence test results, and subsequent self-consistent calculations were carried out by using a 15 × 15 × 1 Γ-centered k-point grid to obtain more accurate energy values. The geometry calculation achieved convergence when the calculated energy difference drops below 1×10 -5 eV and the force difference falls below 0.05 eV/Å. To obtain more accurate transition state configurations, the climbing image nudged elastic band method (CI-NEB) was first used to search for transition states and achieve fast convergence with a loose force convergence criterion (0.1 eV/Å). In terms of geometric optimization calculations, the coarser transition state images were refined by the improved dimer method (IDM) to obtain more accurate transition state configurations, with the convergence criterion for refinement set at 0.05 eV/Å.