Electronic properties and hydrogen evolution reaction performance of silicene with precious metal-doped nonmetal ring: first-principles calculations
Source abstract
Abstract
It is well known that heteroatom-doped silicene can bring rich physical and chemical properties to silicene and thus broaden the application scope of silicene. Therefore, in this work, the binding strength, electronic properties and hydrogen evolution reaction (HER) activity of silicene with precious metal (PM = Ru, Rh, Pd, Ag, Os, Ir, Pt, Au) doped nonmetal (NM = C, N, O, P, S, Se) ring have been investigated by first-principles calculations based on density functional theory (DFT). The results show that silicene with PM-doped Se6 ring have high binding strength, while the NM ring-substituted doping contributes to the enhancement of the binding strength of silicene-supported Os and Ir. By comparing the free energy of HER intermediate (H*) of silicene with PM-doped NM ring, we found that silicene with Ru and Rh-doped NM ring show better HER activity, while silicene with PM-doped S6 and Se6 ring have better promotion of HER process, and RhSe6- and AuP6-doped silicene have excellent HER activity. Moreover, we systematically analyzed and discussed the electronic and magnetic properties of silicene with PM-doped NM ring, which are useful for the application of silicene in electronic materials and electrocatalysis.
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Research context
OpenAlex topics: Graphene research and applications · Advancements in Battery Materials · Electrocatalysts for Energy Conversion
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