Ben Abdelhadi Oumaima, El Kassaoui Majid, Moatassim Hajar, Kotbi Ahmed, Balli Mohamed, Mounkachi Omar, Jouiad Mustapha
Laboratory of Physics of Condensed Matter (LPMC), University of Picardie Jules Verne, Scientific Pole, 33 Rue Saint-Leu, CEDEX 1, 80039 Amiens, France.
Laboratory of Condensed Matter and Interdisciplinary Sciences, Physics Department, Faculty of Sciences, Mohammed V University in Rabat, Rabat 8007, Morocco.
Nanomaterials (Basel). 2024 Nov 22;14(23):1869. doi: 10.3390/nano14231869.
The growing emphasis on green energy has spurred momentum in research and development within the field of photocatalytic materials, particularly for green hydrogen production. Among the most abundant oxides on Earth, oxychalcogenides stand out for their cost-effectiveness and ease of synthesis. In this context, we present an investigation of the potential use of BiAgOS as an efficient photocatalyst for hydrogen generation. Utilizing density functional theory and ab initio molecular dynamics (AIMD) simulations, we computed its physical properties and assessed its photocatalytic performance. Specifically, using Heyd-Scuseria-Ernzerhof corrections, our calculations yielded an appropriate electronic gap of ~1.47 eV necessary for driving the water-splitting reaction. Additionally, we obtained a very high optical absorption coefficient of ~5 × 10/cm and an estimation of hydrogen generation yield of ~289.56 µmol∙g. These findings suggest that BiAgOS holds promise for enabling the development of cheap, reliable, and highly efficient photocatalysts for hydrogen production.
对绿色能源日益增长的重视推动了光催化材料领域的研发势头，特别是在绿色制氢方面。在地球上储量最为丰富的氧化物中，氧硫族化合物因其成本效益高和易于合成而脱颖而出。在此背景下，我们对BiAgOS作为一种高效光催化产氢材料的潜在用途展开了研究。利用密度泛函理论和从头算分子动力学（AIMD）模拟，我们计算了其物理性质并评估了其光催化性能。具体而言，通过使用Heyd-Scuseria-Ernzerhof校正，我们的计算得出了驱动水分解反应所需的约1.47 eV的合适电子带隙。此外，我们获得了约5×10/cm的非常高的光吸收系数以及约289.56 µmol∙g的产氢量估计值。这些发现表明，BiAgOS有望推动开发用于制氢的廉价、可靠且高效的光催化剂。
