How Doping Regulates As(III) Adsorption at TiO2 Surfaces: A DFT + U Study
Xiaoxiao Huang,
Mengru Wu,
Rongying Huang
et al.
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 Ti5c site), tridentate (N, S doping at the O2c site), and other new adsorption structures. The extent of structural perturbation correlates with the atomic rad… Show more
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