Cheng Yumeng, Zhou Jia
State Key Laboratory of Urban Water Resource and Environment, School of Science, Harbin Institute of Technology Shenzhen, Shenzhen 518055, China.
iScience. 2024 Jan 4;27(2):108788. doi: 10.1016/j.isci.2024.108788. eCollection 2024 Feb 16.
Single-atom catalysts (SACs) offer maximum metal atom utilization and high catalytic performance. Transition metal atoms on two-dimensional (2D) materials are effective for improving electrocatalytic performance. However, few studies exist on SACs supported on 2D tetragonal transition metal chalcogenides (TMX) for OER and HER. We report a detailed theoretical study using DFT calculations on SACs supported on TMX monolayers, denoted as TM@TMX. Our findings demonstrate that seven TM@TMX electrocatalysts surpass IrO (η = 0.56 V), with four TM@TMX exhibiting a reduced OER overpotential compared to RuO (η = 0.42 V). Additionally, four TM@TMX exhibit higher HER performance than Pt (111) (η = 0.10 V). We ultimately identified three SACs with high bifunctional HER/OER activity: Co@NiSe, Rh@NiTe, and Co@NiS. This study on TM@TMX provides insights for enhancing the HER and OER activities of SACs supported on 2D materials, which could have significant implications in clean and renewable energy.
单原子催化剂（SACs）具有最大的金属原子利用率和高催化性能。二维（2D）材料上的过渡金属原子对提高电催化性能有效。然而，关于二维四方过渡金属硫族化合物（TMX）负载的用于析氧反应（OER）和析氢反应（HER）的单原子催化剂的研究很少。我们报告了一项使用密度泛函理论（DFT）计算对负载在TMX单层上的单原子催化剂（记为TM@TMX）进行的详细理论研究。我们的研究结果表明，七种TM@TMX电催化剂超过了IrO（η = 0.56 V），其中四种TM@TMX与RuO（η = 0.42 V）相比，析氧过电位降低。此外，四种TM@TMX表现出比Pt（111）（η = 0.10 V）更高的析氢性能。我们最终确定了三种具有高双功能析氢/析氧活性的单原子催化剂：Co@NiSe、Rh@NiTe和Co@NiS。这项关于TM@TMX的研究为提高二维材料负载的单原子催化剂的析氢和析氧活性提供了见解，这可能对清洁和可再生能源具有重要意义。
Zotero 插件
