Exploring topological materials for hydrogen evolution reaction: insights from density functional theory

Hydrogen energy technologies offer a transformative shift toward reducing reliance on fossil fuels and creating a sustainable, low-carbon future. In this shift, topological materials, known for their strong electron interactions and unique physical properties, present promising opportunities in electrocatalysis. In this study, we performed a systematic density functional theory (DFT) analysis of over 100 topological materials and examined more than 1,000 adsorption sites. Our findings reveal that topological materials possess abundant and diverse active sites, resulting in a wide range of hydrogen adsorption energies ranging from -1.5 to 0 eV. To identify the most promising catalysts for hydrogen evolution reaction (HER) in acidic media, we focused on the topological materials with hydrogen adsorption energies within -0.27 ± 0.1 eV. By evaluating their Gibbs free energy ΔG values for HER, we found that all selected materials had ΔG values between -0.31 and -0.16 eV, enabling the identification of 11 promising candidates with high potential for efficient HER activity. Our study establishes fundamental structure–property–activity relationships that can serve as a reliable dataset for further machine-learning studies, while also providing valuable insights and design guidelines for the continued exploration of topological materials as high-performance HER catalysts.