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Doped TiO2 slabs for water splitting: a DFT study

  • Muhammad Isa Khan ORCID logo EMAIL logo , Wahid Ullah Khan und Abdul Majid
Veröffentlicht/Copyright: 4. März 2022
Zeitschrift für Naturforschung A
Aus der Zeitschrift Zeitschrift für Naturforschung A Band 77 Heft 6

Abstract

The realization of water splitting at a commercial scale is one of the major obstacles to the development of a viable and long-term hydrogen economy. In this regard 3d-transition metals (TMs) doped anatase TiO2 slabs are investigated to understand the role of magnetism in water splitting using density functional theory (DFT). The structural stability of various 3d-TMs (V, Cr, Mn, Fe, Co, Ni, and Cu) doped in TiO2 ultrathin films have been investigated. The electronic band structures show that the doping of 3d-TMs makes the bandgap of TiO2 narrow which leads to the improvement of photo-reactivity as well as maintains the strong redox potential. The large magnetic moment of Fe- and Mn-doped slabs indicates that high charge transfer to water molecules with low adsorption energy. The results demonstrate that V, Fe, and Co doping makes the slabs ferromagnetic (FM), whereas Cr, Mn, Ni, and Cu doping makes the slabs non-magnetic. The water molecule is placed on each FM slab and their splitting behavior has been analyzed thoroughly. It was concluded that magnetism does not affect water splitting.

Keywords: bandgap; DFT; ferromagnetic slabs; water adsorption
Corresponding author: Muhammad Isa Khan, Department of Physics, University of Gujrat, Gujrat, Pakistan, E-mail:

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-11-10
Revised: 2022-02-13
Accepted: 2022-02-14
Published Online: 2022-03-04
Published in Print: 2022-06-26

© 2022 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. General
  3. Anomalous skin effects and energy transfer of R-L waves in relativistic partially degenerate plasma
  4. Atomic, Molecular & Chemical Physics
  5. Optical fiber ammonia sensor based on porous Yb3+/Er3+ co-doped NaYF4/phenol red composites
  6. Dynamical Systems & Nonlinear Phenomena
  7. Relativistic electron dynamics in magnetic fields with low-degree of field nonlinearity
  8. Gravitation & Cosmology
  9. Quantum cosmology
  10. Hydrodynamics
  11. Translationally invariant exact steady flows of gas and fluid
  12. Quantum Theory
  13. Exact path integral solutions of Dirac wave equation for an exponentially decaying magnetic field
  14. Solid State Physics & Materials Science
  15. Heat transfer analysis describing freezing of a eutectic system by a line heat sink with convection effect in cylindrical geometry
  16. Oscillating modes of thermomagnetic avalanches in superconductors
  17. Doped TiO2 slabs for water splitting: a DFT study
  18. The design of optical non-reciprocal abnormal transmission based on PT asymmetric system
https://doi.org/10.1515/zna-2021-0327
Schlagwörter für diesen Artikel
bandgap; DFT; ferromagnetic slabs; water adsorption

Artikel in diesem Heft

  1. Frontmatter
  2. General
  3. Anomalous skin effects and energy transfer of R-L waves in relativistic partially degenerate plasma
  4. Atomic, Molecular & Chemical Physics
  5. Optical fiber ammonia sensor based on porous Yb3+/Er3+ co-doped NaYF4/phenol red composites
  6. Dynamical Systems & Nonlinear Phenomena
  7. Relativistic electron dynamics in magnetic fields with low-degree of field nonlinearity
  8. Gravitation & Cosmology
  9. Quantum cosmology
  10. Hydrodynamics
  11. Translationally invariant exact steady flows of gas and fluid
  12. Quantum Theory
  13. Exact path integral solutions of Dirac wave equation for an exponentially decaying magnetic field
  14. Solid State Physics & Materials Science
  15. Heat transfer analysis describing freezing of a eutectic system by a line heat sink with convection effect in cylindrical geometry
  16. Oscillating modes of thermomagnetic avalanches in superconductors
  17. Doped TiO2 slabs for water splitting: a DFT study
  18. The design of optical non-reciprocal abnormal transmission based on PT asymmetric system
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