Electronic Properties and Electrocatalytic Water Splitting Activity for Precious-Metal-Adsorbed Silicene with Nonmetal Doping

Abstract

Since nonmetal (NM)-doped two-dimensional (2D) materials can effectively modulate their physical properties and chemical activities, they have received a lot of attention from researchers. Therefore, the stability, electronic properties, and electrocatalytic water splitting activity of precious-metal (PM)-adsorbed silicene doped with two NM atoms are investigated based on density functional theory (DFT) in this paper. The results show that NM doping can effectively improve the stability of PM-adsorbed silicene and exhibit rich electronic properties. Meanwhile, by comparing the free energies of the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) intermediates of 15 more stable NM-doped systems, it can be concluded that the electrocatalytic water splitting activity of the NM-doped systems is more influenced by the temperature. Moreover, the Si–S2–Ir-doped system exhibits good HER performance when the temperature is 300 K, while the Si–N2–Pt-doped system shows excellent OER activity. Our theoretical study shows that NM doping can effectively promote the stability and electrocatalytic water splitting of PM-adsorbed silicene, which can help in the application of silicene in electrocatalytic water splitting.

Beyond the horizons of graphene: xenes for energy applications

“…This results in localized defects and a photoactive nature and increases the formation of electron-hole recombination pairs. 155 Besides photocatalysis in recent years, it has been found by Li et al 156 that silicene doped with other precious metals can be used as an electrocatalyst in the HER and OER processes. It was found that precious metals such as Ru, Rh, and Ir promote the HER, and in its counterpart, Rh on silicene promotes OER.…”

p-block doped semi-metallic xenes as highly selective and efficient transition-metal free single atom catalysts for electrochemical CO reduction

“…[27][28][29] Several previous theoretical reports have highlighted Si and Ge monolayers as appropriate matrices for anchoring adatoms and the resulting Si/Ge-based SACs oen exhibit distinguished catalytic performances. 18,[30][31][32] Specically, P doping can promote H 2 evolution reaction (HER) performance of both Si and Ge. 18 Fe/Ru on single-layer Ge show efficacy in removing CO contamination in H 2 .…”

Metal–organic frameworks (MOFs) for hybrid water electrolysis: structure–property–performance correlation

“…In advancing MOFs for water splitting, various strategies have been implemented to fine-tune their structural and electronic properties for superior performance. 20,22,24,26,27 Techniques such as high-valent metal doping, vacancy creation, plasma and laser treatment, composition tuning, and ligand structure modulation have been employed to modify the electronic and structural features of MOFs, achieving remarkable activity. For instance, doping high-valent metal ions has led to significant improvements in OER activity.…”