Hydrogen energy is characterized as environmentally friendly and resourceful. The hydrogen evolution reaction (HER) is a crucial process for hydrogen production and is essential for achieving a transition to sustainable and clean energy. In this work, we conducted a systematic investigation into the hydrogen catalytic activity of two-dimensional WSn2N4 materials. The transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) were substituted at the N and Sn sites in WSn2N4, respectively. The catalyst's performance was evaluated to verify its catalytic activity for the HER. The results indicate that the Gibbs free energy changes (ΔGH∗) of Ti@W–WSn2N4, V@W–WSn2N4, Fe@W–WSn2N4, Co@W–WSn2N4, and Ni@W–WSn2N4 are close to zero. Among the structures examined, Ti@W–WSn2N4 exhibited the lowest Gibbs free energy change (ΔGH∗ = −0.01 eV), indicating a high degree of catalytic activity. Through machine learning analysis, key features affecting catalytic activity could be directly identified, and a framework for rapid screening was established. This study lays a solid foundation for the design and development of potential HER catalysts in the future.
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