Gao Yunjie, Su Wei, Qiu Yuan, Shan Dan, Pan Jing
School of Electronic Engineering, Yangzhou Polytechnic University, Yangzhou 225009, China.
College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
Nanomaterials (Basel). 2025 Aug 18;15(16):1272. doi: 10.3390/nano15161272.
Photocatalytic water splitting for hydrogen production is an attractive renewable energy technology, but the oxygen evolution reaction (OER) at the anode is severely constrained by a high overpotential. The two-dimensional vdW ferromagnetic material FeGeTe, with its good stability and excellent metallic conductivity, has potential as an electrocatalyst, but its sluggish surface catalytic reactivity limits its large-scale application. In this work, we adapted DFT calculations to introduce surface Te vacancies to boost OER performance of the FeGeTe (001) surface. Te vacancies induce the charge redistribution of active sites, optimizing the adsorption and desorption of oxygen-containing intermediates. Consequently, the overpotential of the rate-determining step in the OER process of FeGeTe is reduced to 0.34 V, bringing the performance close to that of the benchmark IrO catalyst (0.56 V). Notably, the vacancies' concentration and configuration significantly modify the electronic structure and thus influence OER activity. This study provides important theoretical evidence for defect engineering in OER catalysis and offers new design strategies for developing efficient and stable electrocatalysts for sustainable energy conversion.
光催化水分解制氢是一种极具吸引力的可再生能源技术，但阳极的析氧反应（OER）受到高过电位的严重限制。二维范德华铁磁材料FeGeTe具有良好的稳定性和优异的金属导电性，有作为电催化剂的潜力，但其表面催化反应活性迟缓限制了其大规模应用。在这项工作中，我们采用密度泛函理论（DFT）计算引入表面碲空位，以提高FeGeTe（001）表面的析氧反应性能。碲空位会引起活性位点的电荷重新分布，优化含氧化合物中间体的吸附和解吸。因此，FeGeTe析氧反应过程中速率决定步骤的过电位降低至0.34 V，性能接近基准IrO催化剂（0.56 V）。值得注意的是，空位的浓度和构型会显著改变电子结构，进而影响析氧反应活性。本研究为析氧反应催化中的缺陷工程提供了重要的理论依据，并为开发用于可持续能源转换的高效稳定电催化剂提供了新的设计策略。
