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Emerging Materials for Photocatalytic and Photoelectrocatalytic Degradation of Pollutants

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Prof. Dr. Jingdong Zhang

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Key Laboratory of Material Chemistry for Energy Conversion and Storage (Ministry of Education), Hubei Key Laboratory of Bioinorganic Chemistry & Materia Medica, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan, China
Interests: photoelectrocatalysis for environmental remediation; rational design of visible light-responsive photoelectrodes

Prof. Dr. Jianyu Gong

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School of Environmental Science & Engineering, Huazhong University of Science and Technology, Wuhan, China
Interests: photocatalysis for pollutants degradation; advanced oxidation technologies based on nanomaterials
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Dr. Kai Yan

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Key Laboratory of Material Chemistry for Energy Conversion and Storage (Ministry of Education), Hubei Key Laboratory of Bioinorganic Chemistry & Materia Medica, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan, China
Interests: photoelectrocatalysis for control of organic pollutants; photoelectrochemical sensors for environmental pollutants monitoring

Special Issue Information

Dear Colleagues,

Photocatalytic and photoelectrocatalytic technologies have emerged as promising methods for environmental pollutant degradation. Harnessing the power of light and novel materials, these techniques offer efficient and sustainable solutions for removing pollutants from air and water. The Special Issue, entitled "Emerging Materials for Photocatalytic and Photoelectrocatalytic Degradation of Pollutants," aims to highlight the latest advancements in the field, showcasing innovative materials and methodologies that drive the development of more effective and environmentally friendly degradation processes. From semiconductor-based photocatalysts to advanced photoelectrodes, this Special Issue will explore the diverse range of materials and approaches that hold the key to a cleaner and healthier future.

Prof. Dr. Jingdong Zhang
Prof. Dr. Jianyu Gong
Dr. Kai Yan
Guest Editors

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22 pages, 6698 KB

Open AccessArticle

Photocatalytic Optimization of ATiO₃ Codoped with Se/Zr: A DFT Study for Hydrogen Production

by Abdellah Bouzaid, Younes Ziat and Hamza Belkhanchi

Materials 2025, 18(18), 4389; https://doi.org/10.3390/ma18184389 - 19 Sep 2025

Viewed by 220

Abstract

Recent advances in energy conversion technologies, especially solar-driven photocatalytic water splitting, are vital for satisfying the increasing global need for sustainable and clean energy. Perovskite oxides have attracted considerable attention among photocatalytic materials due to their tunable electronic structures, exceptional stability, and promise for effective hydrogen generation and environmental remediation. In this study, the optoelectronic and photocatalytic (PC) characteristics of ATiO₃ (A = Ca, Mg) perovskites, undoped and codoped with Se and Zr, have been analyzed using ab initio simulations based on the density functional theory (DFT). The calculated formation energies for codoped systems range from −1.01 to −3.32 Ry/atom, confirming their thermodynamic stability. Furthermore, band structure calculations indicate that the undoped compounds CaTiO₃ and MgTiO₃ possess indirect band gaps of 2.766 eV and 2.926 eV, respectively. In contrast, codoping alters the electronic properties by changing the band gap from indirect to direct and reducing its energy, resulting in the direct band gap values 2.153 eV, 1.374 eV, 2.159 eV, and 1.726 eV for the compounds

{{C a}_{8} T i}_{7} {Z r}_{1} O_{23} {S e}_{1}

{{C a}_{8} T i}_{6} {Z r}_{2} O_{22} {S e}_{2}

{{M g}_{8} T i}_{7} {Z r}_{1} O_{23} {S e}_{1}

, and

{{M g}_{8} T i}_{6} {Z r}_{2} O_{22} {S e}_{2}

, respectively. Additionally, this codoping improves light absorption and optical conductivity in the visible and ultraviolet ranges. These enhancements become increasingly evident with elevated dopant concentrations, leading to intensified light–matter interactions. Analysis of the band edge potentials reveals that the Se-/Zr-codoped CaTiO₃ compounds satisfy the necessary criteria for the photodissociation of water, conferring on them an ability to generate H₂ and O₂ under light irradiation. However, under different pH conditions, Se-/Zr-codoped MgTiO₃ is expected to perform better at higher pH levels, while Se-/Zr-codoped CaTiO₃ is more effective at lower pH levels. These findings highlight the promise of codoped materials for renewable energy applications, such as solar-driven hydrogen production and optoelectronic devices, with pH being a critical factor in enhancing their photocatalytic performance. Full article

(This article belongs to the Special Issue Emerging Materials for Photocatalytic and Photoelectrocatalytic Degradation of Pollutants)

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