Cluster molecular modeling of strong interaction for F-doped V2O5–WO3/TiO2 supported catalyst

•Investigate the site location of F above TiO2 (0 0 1).•Oxygen vacancies could form at the position of bridging oxygen.•W species could interact with oxygen vacancies by one trapped electron.•The reduced value of W species could form over WTiF and VWTiF catalyst.•V species improved the formation of reduced value of W species.

Cluster molecular modeling of F-doped V2O5–WO3/TiO2 catalyst was studied using density functional theory and first principles molecular dynamics simulations. The results showed that (i) site location of F above TiO2 (0 0 1) was that F atom instead bridging oxygen of TiO2; (ii) oxygen vacancies could form at the position of bridging oxygen over F-doped TiO2 supporter; (iii) oxygen vacancies by F doping showed higher activity and W species could interact with oxygen vacancies by one trapped electron; (iv) the reduced value of W species could form over WTiF and VWTiF catalyst; (v) V species improved the formation of reduced value of W species. These results facilitated the formation of reduced W species that was important to improve the formation of superoxide ions.

Graphical abstractCluster molecular modeling of F-doped V2O5–WO3/TiO2 catalyst was studied using density functional theory and first principles molecular dynamics simulations. The results showed that (i) site location of F above TiO2 (0 0 1) was that F atom instead bridging oxygen of TiO2; (ii) oxygen vacancies could form at the position of bridging oxygen over F-doped TiO2 supporter; (iii) oxygen vacancies by F doping showed higher activity and W species could interact with oxygen vacancies by one trapped electron; (iv) the reduced value of W species could form over WTiF and VWTiF catalyst; (v) V species improved the formation of reduced value of W species. These results facilitated the formation of reduced W species that was important to improve the formation of superoxide ions.Figure optionsDownload full-size imageDownload as PowerPoint slide