Catalysis plays an important role
in human society. Quantum catalysis
theory using topological materials is a new catalyst design theory
developed in recent years. In this article, a new type of two-dimensional
topological nodal line semimetals material (2D TNLSM), consisting
of a SrPd or BaPd monolayer, is designed by density functional theory
(DFT) calculations. Due to the presence of both time-reversal and
spatial-inversion symmetries, the band crossings persist along a closed
path around the Y point in the 2D Brillouin zone,
which leads to topological edge states with a high electronic density
of states near the Fermi level. The partially unoccupied topological
edge states originating from the Pd d orbitals behave as electron
acceptors and share part of electrons provided by the trivial edge
states. Therefore, the interaction between the Pd active sites at
SrPd and BaPd edges and H is weakened, contributing to an optimized
binding strength toward H adsorption. Thus, the Heyrovsky reaction
becomes a rate-determining step (RDS), leading to an excellent hydrogen
evolution reaction (HER) catalytic efficiency. In addition, this kind
of Pd-containing catalyst also has good catalytic performance for
the ethanol oxidation reaction (EOR). These results deepen the understanding
of the HER and EOR mechanisms for two-dimensional topological materials
and provide a new idea for HER and EOR catalyst design.