Anchored atomic tungsten on a B40 cage: a highly active and selective single-atom catalyst for nitrogen reduction

Abstract

In comparison with the prevalent 2D material-supported single atom catalysts (SACs), the design and fabrication of SACs with single molecule substrates are still challenging. Here we introduce a new type of SAC in which a recently identified all-boron fullerene B₄₀ is employed as the support and its catalytic performance toward the nitrogen reduction reaction (NRR) process is explored in theory. Taking advantage of the novel heptagonal ring substructure on the sphere and the electron-deficient nature of boron, the atomic metals are facile to reside on B₄₀ to form atomically dispersed η⁷-B₄₀M exohedral complexes. Among a series of candidates, originating from the proper metal–adsorbate interactions, the atomic tungsten-decorated B₄₀W is screened out as the most feasible catalyst for the NRR with a low over-potential and high selectivity to passivate the competitive hydrogen evolution process.