Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)

Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO2:N (001) System

“…Given that the traditional GGA method has insufficient calculation accuracy for the strong interaction in the multiparticle systems, the calculated value of the E g is small. 24 Hartree−Fock is often employed to Although the HSE06 hybrid function calculates the electronic structure more accurately than the PBE function dose, in consideration of calculation speed and successful experience, 25,26 the DFT+U method is more practical. The orbital coupling between active sites and adsorbed oxygen was analyzed by calculating the crystal orbital Hamiltonian population (COHP), using the VASP calculation, processing the data with Lobster, and drawing with WxDragon software.…”