Non-precious metal single-atom loading and further strain engineering on SrTiO3 (100) surface for optimizing hydrogen evolution reaction.

Single-atom loading of the non-precious transition metals (M = Ti, V, Mn, and Fe) on the (100) surface of SrTiO 3 (STO) was theoretically investigated to evaluate the hydrogen evolution reaction (HER) with Gibbs free energy for hydrogen adsorption (∆ G H * ). V 1 -STO stood out owing to the ∆ G H * of − 0.08 eV, which was competitive to the metallic Pt with the value of − 0.09 eV. The d band center rationalized well the primary screening of single-atom non-precious transition metals on STO. Furthermore, strain engineering was applied to refine the HER performance of V 1 -STO. The tensile strain increased the ∆ G H * , while the compressed strain decreased the ∆ G H * . A new descriptor of the d orbital splitting (ε d − gap) was proposed to explain the optimization of the HER performance arising from the surface strains. This work conceives a combinational strategy to evaluate the HER performance, and may give guidance for the sequential design of HER catalysts. [Display omitted] • Screen the vanadium atom from four types of non-precious metal atoms to load on SrTiO 3 (100) surface for hydrogen evolution reaction. • Optimize the HER performance of V 1 -STO by further strain engineering. • Propose the material design strategy composed of first using d band center screening for suitable loading single atom type and then applying ε d − gap screening for optimal strain. [ABSTRACT FROM AUTHOR]