Surface-independent CO2 and CO reduction on two-dimensional kagome metal KV3Sb5

Abstract

Two-dimensional kagome metals possess rich band structure characteristics, including Dirac points, flat bands, and van Hove singularities, because of their special geometric structures. Furthermore, kagome metals AV₃Sb₅ (A = K, Rb, and Cs) have garnered significant attention due to their nontrivial topological electronic structures. In this study, we theoretically demonstrate that the KV₃Sb₅ (001) surface is conducive to CO₂ and CO reduction. The thermodynamic stability and electrochemical states of various surface types are investigated. The reaction paths reveal that the product is identical on different surfaces, and the free energy profiles exhibit low onset potentials. This paper elucidates the effect of two-dimensional topological kagome metals on CO₂ and CO reduction.