As one of the most potentially ideal carriers of single-atom catalysts (SACs), two-dimensional materials have been widely concerned by researchers. In this work, the electronic properties and electrocatalytic activity of precious metals (PM) adsorbed silicene are studied based on density functional theory (DFT). The results show that Ru-, Rh-, Pd-, Os-, Ir-, and Pt-adsorbed silicene at the H-site are more stable. Secondly, From the comparative analysis of the adsorption energy and free energy of the hydrogen evolution reaction (HER) intermediates and oxygen evolution reaction (OER) intermediates of the stable adsorption systems, it can be concluded that the Ru, Rh, and Ir adsorption systems can promote the hydrogen evolution reaction (HER) process, while the Rh adsorption system has good oxygen evolution reaction (OER) activity. Besides, the electronic properties of precious metals (PM) adsorbed silicene are also discussed. Our theoretical studies indicated that silicene supported precious metals (PM) have good electrocatalytic performance, which could contribute to the application of silicene in electrocatalysis in the future.

作为单原子催化剂（SAC）的最可能理想的载体之一，二维材料已受到研究人员的广泛关注。在这项工作中，基于密度泛函理论（DFT）研究了贵金属（PM）吸附的硅的电子性质和电催化活性。结果表明，在H位置Ru-，Rh-，Pd-，Os-，Ir-和Pt吸附的硅更稳定。其次，通过对稳定吸附体系的放氢反应（HER）中间体和放氧反应（OER）中间体的吸附能和自由能的比较分析，可以得出Ru，Rh和Ir吸附体系的结论。可以促进氢释放反应（HER）过程，而Rh吸附系统具有良好的氧释放反应（OER）活性。除了，还讨论了贵金属（PM）吸附硅的电子性质。我们的理论研究表明，硅负载的贵金属（PM）具有良好的电催化性能，这可能有助于将来硅在电催化中的应用。