The electronic properties and catalytic activity of precious-metals adsorbed silicene for hydrogen evolution reaction and oxygen evolution reaction

Abstract 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.