Weyl semimetals as catalysts

TL;DR

This paper introduces a novel catalyst design principle utilizing topological electronic states in Weyl semimetals, demonstrating their effectiveness for hydrogen evolution reactions and guiding future catalyst discovery.

Contribution

It proposes using topological electronic states as a global property to enhance catalytic activity, a departure from traditional local site optimization strategies.

Findings

Weyl semimetals like NbP, TaP, NbAs, and TaAs show excellent HER catalytic performance.

Topological surface states and high carrier mobility are key factors in catalytic efficiency.

The study offers a new principle for discovering catalysts from topological materials.

Abstract

The search for highly efficient and low-cost catalysts is one of the main driving forces in catalytic chemistry. Current strategies for the catalyst design focus on increasing the number and activity of local catalytic sites, such as the edge-sites of molybdenum disulfides in the hydrogen evolution reaction (HER). Here, we propose and demonstrate a different principle that goes beyond local site optimization by utilizing topological electronic states, a global property of the material, to spur catalytic activity. For HER, we have found excellent catalysts among the transition-metal monopnictides - NbP, TaP, NbAs, and TaAs - which were recently discovered to be topological Weyl semimetals. In addition to the free energy considerations we explore the role of metallicity, carrier mobility and topological electronic states for remarkable HER performance of these materials. The combination of robust topological surface states and large room temperature carrier mobility both of which originate from bulk Dirac bands of the Weyl semimetal appears to be the recipe for good HER catalyst. Our work provides a guiding principle for the discovery of novel catalysts from the emerging field of topological materials.