Spin Polarization of 2D Weyl Semimetal Fe2Sn Enabling High Hydrogen Evolution Reaction Activity

Abstract It is well known that magnetic field is one of the effective tools to improve the activity of hydrogen evolution reaction (HER), but considering the inconvenient application of an external magnetic field, it is essential to find a ferromagnetic material with high HER activity itself. Fortunately, recent study has shown that the two‐dimmention (2D) Fe 2 Sn monolayer is a stable ferromagnetic topological Weyl semimetal material with high T c of 433 K. Here, we report the Fe 2 Sn monolayer can be used as an alternative HER catalyst compared with expensive platinum (Pt). Our first‐principles results show that the Gibbs free energy (Δ G H* ) value of the spin polarized Fe 2 Sn monolayer is −0.06 eV, much better than that without considering spin polarization (−1.23 eV). Moreover, the kinetic analysis demonstrates that the HER occurs on the Fe 2 Sn monolayer according to the Volmer‐Tafel mechanism with low energy barriers. Hence, our findings provide obvious evidence for spin‐polarization‐improved HER activity, paving a new way to design high‐performance HER catalysts.