Insight of hydrogen evolution reaction in slab SnO2 loaded with transition metal atoms

Abstract

Abstract The utilization of hydrogen energy has emerged as a promising solution for clean and sustainable energy sources. The development of cost-effective catalysts with high activity and stability is crucial for efficient hydrogen production. In this work, we investigated the hydrogen evolution reaction (HER) catalytic activity of single transition metal atom (TM = V, Cr, Mn, Fe, Co, Ni) on slab SnO2 by using density functional theory. Our results revealed that the catalytic activity of the slab SnO2 can be significantly enhanced by loading the transition atom. By calculating the Gibbs free energies and exchange current densities in different adsorption configurations of TM-SnO2, single-atom catalyst (SAC) of Mn-loaded SAC exhibits excellent catalytic performance, characterized by a low Gibbs free energy barrier (−0.05 eV). Introducing a TM on the SnO2 surface breaks its local symmetry, while the strong coupling between the metal and H atoms enhances catalytic performance. The synergetic effect of symmetry breaking and metal-H interaction boosts overall catalytic activity. This work not only proposes a novel non-platinum HER catalyst based on SnO2 but also lays a solid foundation for future applications of SnO2-based catalysts.