| Summary: | In order to improve the sulfur resistance performance of automobile exhaust catalyst, prolonging its lifetime, DFT calculation was used to analyze the relationship between the electronic structure of Sn-doped Cu/CeZrO2 (110) catalyst and its sulfur resistance performance. The most stable structure of the catalyst is achieved when Cu species are adsorbed on the oxygen bridge sites on CeZrO2 (110) surface, the adsorption energy is -3.52 eV. According to the analysis of Cu d-band center, its charge variation, and partial density of state (PDOS) and the adsorption energy of SO2, it is found that Sn-doping increases the positive electricity of Cu active sites and its interaction with oxygen, inhibiting the adsorption of SO2 on Cu active sites, which results in the improvement of sulfur resistance of catalyst and thus remarkably enhances its catalytic performance. This work would provide new insights for rational design of high-performance automobile exhaust catalyst.
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