Multifold Fermions Boosted Hydrogen Evolution Reaction Catalysis in Cubic Palladium Bronze LaPd3S4

Abstract

Topological materials are currently considered excellent catalysts for heterogeneous processes because of their surface metallic states and excellent carrier mobility. This work will show that cubic palladium bronze LaPd3S4 is an ideal topological material with multifold fermions, Fermi arcs on the (001) surface, and high catalytic performance for electrochemical hydrogen evolution reactions (HER). A direct correlation has been discovered between the position of the multifold fermions (related to the Fermi level) and Gibbs free energy (ΔGH*). Moreover, by applying the vertical electric field and uniaxial strain to the LaPd3S4, the multifold fermions disappear, and the |ΔGH*| increases, weakening the HER activity. This correlation establishes a clear connection between increased catalytic performance and topological states and fully elucidates the underlying process in topological catalysis.