Abstract
The electronic structure and optical property of N-doped WO3 at different sites were calculated by B3LYP function. Although WO3 as a photocatalyst had deep level of the valence-band edge resulting in strong oxidizing ability, it was troubled by insufficient absorption of sunlight and low separation efficiency of carriers. The effects of O substitution by N in WO3 on its light absorption and charge separation were investigated. N-doping narrowed the band gap of WO3 and promoted the separation of electron and hole pairs. The O atom in WO3 was the most difficult to replace by N atom at site 2, followed by sites 1 and 3. The N2s-doped WO3 might demonstrate the highest photocatalytic activity, followed by N3s-doped WO3 and N1s-doped WO3 in sequence. This work will be beneficial to design promising WO3-based photocatalysts.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
