Rational design of superior catalysts from topological semimetals with nontrivial energy window

Materials featuring topological energy bands and nontrivial surface states hold significant promise in unlocking unprecedented opportunities for innovating electrocatalytic mechanism. However, it remains a challenge to realize superior topological catalysts which can carry both high catalytic activity and excellent catalytic stability. Here, we propose that a family of Ni-based binary materials hosting fantasying topological conjunct-nodal-point state and a large nontrivial energy window (NEWD) represents an ideal choice for such superior topological catalysts in hydrogen evolution reaction. The presence of conjunct-nodal-points ensures long Fermi arcs on the surface, thereby enabling an extremely high catalytic activity. The NEWD plays a crucial role in stabilizing the high catalytic activity against external perturbations, such as strain and electron/hole injection. The roles for conjunct-nodal-points and NEWD are substantiated by the observable weakening of catalytic performance during topological phase transitions, which result in the removal of the conjunct-nodal-points, NEWD and their corresponding long Fermi arcs. Our work unveils a hidden mechanism and opens a feasible route for developing superior quantum catalysts from novel topology point of view.