FeNi@N‐Doped Graphene Core–Shell Nanoparticles on Carbon Matrix Coupled with MoS<sub>2</sub> Nanosheets as a Competent Electrocatalyst for Efficient Hydrogen Evolution Reaction
Sayyar Ali Shah, Li Xu, Rani Sayyar, Iltaf Khan, Aihua Yuan, Xiaoping Shen, Xiaohong Li, Habib Ullah
Abstract
Abstract Synthesis of noble‐metal‐free electrocatalysts for green hydrogen production is crucial to overcoming the energy demand of modern society. One of the most competitive and alternative noble‐metal‐free electrocatalysts for hydrogen evolution reaction (HER) is molybdenum disulfide (MoS 2 )‐based composites. Herein, it is shown that MoS 2 nanosheets grow on FeNi@N‐doped graphene nanoparticles/N‐doped carbon matrix (FeNi@NG/NCM@MoS 2 ), using the hydrothermal method. FeNi@NG/NCM@MoS 2 hybrid displays outstanding HER performance with a low overpotential of 79 mV at 10 mA cm −2 , a small Tafel slope of 40.2 mV dec −1 , and high durability. First‐principles density functional theory simulations confirm the electron transformation from FeNi alloy to NG surface of FeNi@NG particle and subsequently further transfer to MoS 2 nanosheets, which decrease the Gibbs free energy (Δ G H * ≈ −0.08 eV) and local work function for enhanced HER activities. This work highlights the understanding of electron transfer in demonstrating the kinetic reaction of the HER process and offers a new avenue for constructing efficient MoS 2 ‐based electrocatalysts.