Ni doping modulated adsorption of hydrogen atoms on CoSe2 electrocatalyst for excellent acid hydrogen evolution by water splitting

• Published in: Ionics Vol. 28; no. 3; pp. 1323 - 1335
• Main Authors: Zhang, Long, Li, Zhao, Lu, Yuanyuan, Yang, Sen, Zhang, Haihong, Tang, Jianjiang, Yu, Fangli, Liu, Yingbin, Chen, Guanjun, Zhou, Yun
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.03.2022; Springer Nature B.V
• Subjects: Adsorption; Carbon fibers; Chemistry; Chemistry and Materials Science; Condensed Matter Physics; Density functional theory; Doping; Electrocatalysts; Electrochemistry; Energy Storage; Heat treatment; Hydrogen atoms; Hydrogen evolution reactions; Nanowires; Optical and Electronic Materials; Original Paper; Renewable and Green Energy; Substrates; Sulfuric acid; Transient analysis; Water splitting; Gibbs free energy; Ni doping effect; Electrocatalysis HER; nanowire arrays; Modulated adsorption of hydrogen atom; CoSe
• ISSN: 0947-7047; 1862-0760
• DOI: 10.1007/s11581-021-04392-4

CoSe 2 nanostructure was regarded as an excellent electrocatalyst for hydrogen evolution reaction by water splitting owing to its particular electronic configuration. Herein, Ni atoms doped in CoSe 2 nanowire arrays was fabricated on carbon fiber paper substrate by two-step hydrothermal routes and subsequent heat treatment. Both common transient analysis, steady-state analysis, and TOF and EIS measurements confirmed that Ni doping effect could significantly enhance the HER performance of CoSe 2 in 0.5 M H 2 SO 4 electrolyte. Density functional theory calculation showed that Ni doping effect in CoSe 2 lattice can decrease the electronic density of Se p-orbital around the Fermi level. The ΔG H* in Se site of Ni-doped CoSe 2 was decreased to 0.196 eV from 0.356 eV (pure CoSe 2 ) because the empty orbital of Se sites could strengthen the adsorption of H atoms. Finally, Ni doping effect provides an effective method for improved HER activity of CoSe 2 electrocatalyst.