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

Xiaoxiao Huang1, Mengru Wu1, Rongying Huang1

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|September 14, 2024
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Doping titanium dioxide (TiO2) enhances the adsorption of toxic arsenic species (As(III)). This study reveals doping strategies and crystal structures for efficient arsenic removal and pollution management.

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Area of Science:

  • Materials Science
  • Environmental Chemistry
  • Computational Chemistry

Background:

  • Efficient adsorption and removal of highly toxic As(III) from water remain challenging.
  • Titanium dioxide (TiO2) shows potential for arsenic removal, but its efficacy requires improvement.
  • Understanding the molecular mechanisms of arsenic adsorption on TiO2 is crucial for developing effective remediation strategies.

Purpose of the Study:

  • To comprehensively investigate how doping regulates As(OH)3 adsorption over TiO2 surfaces using theoretical calculations.
  • To explore the impact of different doping sites and elements on adsorption structures, energies, and mechanisms.
  • To provide molecular-level insights for designing efficient arsenic scavengers.

Main Methods:

  • Density Functional Theory (DFT) combined with the D3 dispersion correction method (DFT + D3) was employed.
  • Simulations were performed on pristine and doped TiO2 surfaces (rutile (110) and anatase (101)).
  • Analysis included adsorption structures, binding energies, and electronic properties.

Main Results:

  • Doping creates diverse adsorption structures, including bidentate mononuclear and tridentate complexes.
  • Doping at oxygen sites (O2c, O3c) is generally more effective than at titanium sites (Ti5c) for enhancing As(OH)3 adsorption.
  • Adsorption energies were significantly improved by doping, with specific examples like Mn doping at Ti5c site on rutile (-4.67 eV).
  • Arsenic adsorption and removal are crystal-dependent, showing higher efficiency for rutile compared to anatase.
  • Auto-oxidation of As(III) to As(V) occurs upon interaction with the TiO2 surface, facilitated by multidentate adsorption.

Conclusions:

  • Doping strategies, particularly at oxygen sites, can significantly enhance As(III) adsorption efficacy on TiO2.
  • The choice of TiO2 crystal phase (rutile vs. anatase) critically influences adsorption efficiency and arsenic auto-oxidation.
  • This study provides fundamental molecular-level understanding for the rational design of advanced TiO2-based adsorbents for arsenic pollution management.