Towards rational design of catalysts supported on a topological insulator substrate

TL;DR

This study investigates how topological insulator surface states influence the activity of supported metal catalysts, revealing dual effects on oxygen adsorption and catalytic reactions, which can guide rational catalyst design.

Contribution

It provides the first detailed analysis of TSSs' effects on transition metal catalysts supported on TIs, highlighting their dual influence on catalytic activity.

Findings

Enhanced oxygen adsorption due to TSSs.

Weak-binding catalysts like Au benefit from TSSs.

Strong-binding catalysts like Pt and Pd are negatively affected.

Abstract

Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity of catalysts. In this work, we study the effects of topological surface states (TSSs) on the activity of transition metal clusters (Au, Ag, Cu, Pt, and Pd), which are supported on a TI Bi2Se3 substrate. It was found the adsorption energy of oxygen on the supported catalysts can be always enhanced due to the TSSs. However, it does not necessarily mean an increase of the activity in catalytic oxidation reaction. Rather, the enhanced adsorption behavior in the presence of TSSs exhibits dual effects, determined by the intrinsic reactivity of these catalysts with oxygen. For the Au case, the activity of catalytic oxidation can be improved because the intrinsic binding between Au and O is relatively weak. In contrast, a negative effect is found for the Pt and Pd clusters since the intrinsic binding of Pt and Pd with oxygen is too strong. We also found that the effect of TSSs on the activity of hydrogen evolution reaction (HER) is quite similar, i.e. the metals with original weak reactivity can gain a positive effect from TSSs. The present work can pave a way for more rational design and selection of catalysts when using TIs as substrates.