The research on the hydrogen evolution reaction of tin dioxide doped with single transition metal atoms

<p indent="0mm">Among numerous clean energy sources, hydrogen energy has attracted extensive attention from experts and scholars because of its ideal environmental characteristics. The hydrogen evolution reaction (HER), a technique for producing clean hydrogen gas by splitting water, is limited by high overpotential. The use of appropriate catalysts can effectively reduce the reaction barrier, thus promoting HER. This paper mainly explores the effect of single transition metal atoms (TM = V, Cr, Mn, Fe, Co, Ni) doped on the surface of SnO₂ on its HER catalytic performance. The results show that specific doped systems, such as V_{Sn_5c}-SnO₂, Cr_{Sn_6c}-SnO₂, Mn_{Sn_6c}-SnO₂and Fe_{Sn_6c}-SnO₂, exhibit excellent HER activity with Gibbs free energies of <sc>–0.13 eV,</sc> <sc>–0.02 eV,</sc> <sc>–0.13 eV,</sc> and <sc>–0.17 eV,</sc> respectively. The results show that transition metal (TM) atoms do not directly affect the catalytic process of HER but indirectly influence the HER catalytic performance through modified electronic structures. The significant increase in the density of states at the Fermi level indicates an enhancement of conductivity, which simultaneously promotes the improvement of HER catalytic performance. This research demonstrates the huge potential of SnO₂-based non-noble metal HER catalysts as efficient alternatives and provides a solid theoretical basis for the future development and application of SnO₂-based catalysts.