Yongxiu Sun1,Mengxuan Sun1,Xiaohe Ren1,Ziwei Gan1,Zhijie Li1
University of Electronic Science and Technology of China1
Yongxiu Sun1,Mengxuan Sun1,Xiaohe Ren1,Ziwei Gan1,Zhijie Li1
University of Electronic Science and Technology of China1
Single-atom catalysts (SACs) for the hydrogen evolution reaction (HER) is an efficient electrochemical pathway to produce the green production. However, the development of HER process is hampered by the lack of high-performance electrocatalysts. In this work, we proposed a new π-d conjugated structure of the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer as the single-atom catalysts for the HER process by using the density functional theory (DFT) calculations. The calculated results show that the Ti atom is active site of the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer with the high catalytic activity (ΔG<sub>H</sub> = –0.14 eV) for HER. The electronic properties of the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer were explored by the electron localization function (ELF), Bader charge analysis and the polarized density of states (PDOS) density analysis. The Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer can promote the electronic transfer during the HER process, which indicates taht the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer can is considered to investigate the catalytic activity for HER. The Gibbs free energy of H atoms adsorption on the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer is –0.14 eV. Furthermore, the origin of high catalytic activity for the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer was explored by the analysis the PDOS of the H adsorption on the Ti<sub>3</sub>B<sub>3</sub>N<sub>3</sub>S<sub>6</sub> monolayer. Therefore, our work propose a new and high catalytic single-atom catalyst for the HER.