DFT calculation insights into effects of N-doped WO3 at different sites on electronic structure, optical property and photocatalytic activity

The Synergistic Promotion Effect of In‐situ Formed Metal Cationic Vacancies and Interstitial Metals on Photocatalytic Performance of WO3 in CO2 Reduction

“…The valence band edge of WO 3 -C is mainly composed of O 2p states, while its conduction band edge is dominated by W 5d states. Compared with pure WO 3 , [35] the O 2p states in VB of WO 3 -C (Figure 9a,c) are split and a small peak near the Fermi level appears due to the electron interaction of oxygen with the impurity metal atom. From the PDOS plots in Figure 9c-e, although O 2p and W 5d states of WO 3 -A and WO 3 -W are also predominant in their VB and CB edges, respectively, there have visible differences comparing with WO 3 -C. For WO 3 -A, the PDOS has an additional CB edge of O 2p state at 0.58 eV (Figure 9b) and 2.12 eV (Figure 9d), which derive from the metal ChemCatChem cationic vacancies.…”