Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model

Abstract

Hydrogen is one of the exhaust gases produced by nuclear power stations. Due to the potential danger of incomplete combustion and the emission of hydrogen, hydrogen catalytic combustion is introduced to ensure the safety of nuclear power stations. Palladium is a widely used catalyst for hydrogen catalytic combustion. H2 catalytic combustion on a Pd(111) slab model and Pd38 cluster model were simulated using density functional theory (DFT), in order to analyze the H2 oxidation mechanism on the catalyst surface.