How Doping Regulates As(III) Adsorption at TiO₂ Surfaces: A DFT + U Study.

ABSTRACT: The efficient adsorption and removal of As(III), which is highly toxic, remains difficult. TiO₂ shows promise in this field, though the process needs improvement. Herein, how doping regulates As(OH)₃ adsorption over TiO₂ surfaces is comprehensively investigated by means of the DFT + D3 approach. Doping creates the bidentate mononuclear (Ce doping at the Ti_5c site), tridentate (N, S doping at the O_2c site), and other new adsorption structures. The extent of structural perturbation correlates with the atomic radius when doping the Ti site (Ce >> Fe, Mn, V >> B), while it correlates with the likelihood of forming more bonds when doping the O site (N > S > F). Doping the O_2c, O_3c rather than the Ti_5c site i

SUBMITTER: Huang X 

PROVIDER: S-EPMC11396678 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature