Roles of Topological Surface States and Spin-Orbit Coupling in Catalytic Activity on Topological Insulators

Topological catalysis has attracted significant interest in both topological and catalytic research fields, but the underlying mechanism remains poorly understood, and the influence of topological surface states (TSSs) on catalytic activity has yet to be determined. Herein, we employ ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$, a prototypical topological material, to investigate the relationship between TSSs and catalytic activity. We analyze the adsorption energies of key species (e.g., $\mathrm{H}$, $\mathrm{O}$, and $\mathrm{N}$) in heterogeneous catalysis on the ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$(111) surface by considering both the presence and absence of TSSs. Our findings reveal that TSSs have no significant impact on adsorption energy, while spin-orbit coupling (SOC) significantly affects it. Given that topological insulators and catalytic materials containing heavy elements generally exhibit strong SOC, it is crucial to consider the role of SOC in catalytic reactions.