Computation screening for high-performance photocatalysts in normal spinels

• Published in: International journal of hydrogen energy 2024-09, Vol.82, p.218-224
• Main Authors: Liu, Dongyan, Lou, Wenbo, Li, Xuesi, Zhang, Depeng, Wang, Shengyan, Ma, Shang-Yi, Zhang, Hui
• Format: Article
• Language: English
• Subjects: AB2O4; First-principles; Photocatalytic; Spinel
• ISSN: 0360-3199
• DOI: 10.1016/j.ijhydene.2024.07.400

Photocatalytic water-splitting hydrogen production is expected to be a solution of global energy and environmental issues. In this work, to identify multicomponent photocatalysts towards water splitting, a density functional theory computation screening is presented on 84 AB2O4 normal spinel candidates. The thermodynamic stability, band gap and band edge are selected as performance description factors to excavate candidates. Most of the reported photocatalytic materials in the screened candidates are reproduced. Owing to their unique band gap and band edge position, two novel visible light responsive spinels, MnGa2O4 and MnIn2O4, are highlighted as promising photocatalysts. And a detailed analysis of their electronic and optical properties is performed for suitability in photocatalytic applications. The results show that they possess superior charge mobility, lower carrier recombination rate, wider and stronger visible light absorption than that of anatase TiO2. More interestingly, the behavior of d-electrons in normal spinels shows dominating effect on the photocatalytic performances. •Screening normal spinels with first-principle calculations for photocatalysis.•Thermodynamic and electronic properties of 84 AB2O4 type normal spinels were studied.•Two novel visible light responsive spinels are proposed as promising photocatalysts.•The behavior of d-electrons in normal spinels dominates photocatalytic performances.