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article · Inorganic Chemistry

Enhanced Photocatalytic Water Splitting of SrTiO<sub>3</sub> Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

In plain language

Solar water splitting using photocatalytic materials offers a route to clean hydrogen fuel generation. Strontium titanate perovskite is a promising candidate for this process, but modifying it can improve its performance. Doping this perovskite material with cobalt at various concentrations, specifically across five substitution levels, alters its structural, electronic, optical, and magnetic characteristics. Fabricated using a standard solid-state reaction method, the resulting materials maintain light absorption extended into the visible spectrum. Theoretical calculations and experimental evaluations reveal that introducing cobalt adjusts the material band edge levels into positions that are more favourable for driving the water splitting reaction. Consequently, all evaluated cobalt-doped compounds show good photocatalytic activity, establishing them as effective catalyst materials for solar-driven hydrogen production.

Key takeaways

  • Cobalt substitution was evaluated in strontium titanate perovskites across substitution levels ranging from zero to fifty per cent.
  • The doped perovskite materials were successfully synthesised using a solid-state reaction technique.
  • Cobalt doping preserves optical absorption up to the visible region and aligns band edges more effectively for water splitting.
  • All tested cobalt-doped compounds exhibit good photocatalytic activity for hydrogen generation.

Why it matters

Hydrogen produced from solar-driven water splitting provides a zero-emission energy source to support clean energy transitions. Enhancing catalyst materials so they absorb visible light and drive chemical reactions more efficiently is essential for practical solar fuel generation. Showing that cobalt doping optimises the electronic properties of strontium titanate perovskites helps guide the design of better materials for green hydrogen production.

Commercialisation angle

This work could assist developers of solar fuels and clean hydrogen technologies by providing enhanced perovskite materials for photocatalytic water splitting reactors. The study represents early-stage laboratory and computational research, demonstrating improved electronic alignment and catalytic activity in fabricated samples. Significant further engineering, scaling, and operational stability testing would be required before these materials could be integrated into commercial hydrogen production systems.

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Abstract

Throughout extensive research endeavors, SrTiO3 has emerged as a promising photocatalytic material for utilizing solar energy and facilitating hydrogen production via water splitting. Yet, the pursuit of enhanced efficiency and amplified hydrogen generation has prompted researchers to delve into the realm of advanced doping strategies. In this work, using experimental characteristics and DFT calculations, we studied the effect of cobalt substitution on the structural, electronic, optical, and magnetic properties as well as the photocatalytic activity of SrTi1–xCoxO3−δ (x = 0, 0.125, 0.25, 0.375, and 0.5) perovskites. The samples were successfully prepared by using the solid-state reaction method. Based on X-ray diffraction and the Rietveld refinement method, the elaborated samples were shown to preserve the absorption range up to the visible region. Moreover, the position of band edge levels after cobalt doping becomes more appropriate for water splitting. Our findings report that all cobalt-doped compounds exhibit good photocatalytic activities and could be used as suitable photocatalyst materials for hydrogen production.

Research topics

  • Advanced Photocatalysis Techniques
  • Electronic and Structural Properties of Oxides
  • Multiferroics and related materials

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DOI: 10.1021/acs.inorgchem.3c01758

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