Brach A, Zaari H, Benyoussef A, Bahmad L
Laboratory of Condensed Matter and Interdisciplinary Sciences, Unité de Recherche Labellisée CNRST, URL-CNRST-17, Faculty of Sciences, Mohammed V University Rabat Morocco
Hassan II Academy of Science and Technology Rabat Morocco.
RSC Adv. 2025 Aug 22;15(36):29822-29835. doi: 10.1039/d5ra04275e. eCollection 2025 Aug 18.
Photocatalytic water splitting has emerged as a key approach to sustainable hydrogen production, yet many photocatalysts suffer from limited solar absorption and low conversion efficiency. In this study, we investigate the electronic, optical, and photocatalytic characteristics of SrTaO through density functional theory (DFT) calculations, utilizing the generalized gradient approximation (GGA) for the exchange-correlation potential. The findings show that SrTaO primarily absorbs ultraviolet (UV) light, which limits its photocatalytic activity to the UV range. To enhance its photocatalytic performance, we explore vanadium(v) doping in Tantalum (Ta) sites and the introduction of oxygen vacancies (OVs). The results demonstrate a significant improvement in photocatalytic performance, with hydrogen production rates increasing from 2.18 μmol g for pure SrTaO to 259.8 μmol g for V-doped SrTaO with oxygen defects. Furthermore, the quantum efficiency (QE) and solar-to-hydrogen (STH) conversion efficiency improve notably, with the STH efficiency reaching 17.1%. These modifications help overcome light-harvesting limitations and contribute valuable insights toward the development of more effective photocatalysts for solar-driven hydrogen production.
光催化水分解已成为可持续制氢的关键方法，但许多光催化剂存在太阳能吸收有限和转换效率低的问题。在本研究中，我们通过密度泛函理论（DFT）计算，利用广义梯度近似（GGA）处理交换关联势，研究了SrTaO的电子、光学和光催化特性。研究结果表明，SrTaO主要吸收紫外（UV）光，这将其光催化活性限制在紫外范围内。为了提高其光催化性能，我们探索了在钽（Ta）位点进行钒（V）掺杂以及引入氧空位（OVs）。结果表明，光催化性能有显著改善，产氢速率从纯SrTaO的2.18 μmol g提高到有氧缺陷的V掺杂SrTaO的259.8 μmol g。此外，量子效率（QE）和太阳能到氢能（STH）转换效率显著提高，STH效率达到17.1%。这些改性有助于克服光捕获限制，并为开发更有效的太阳能驱动制氢光催化剂提供有价值的见解。
