DENSITY FUNCTIONAL THEORY STUDY OF NITRIC OXIDE ADSORPTION ON AN ELECTRON-RICH Pd4 CLUSTER SUPPORTED BY SrTiO3-δ

Tóm tắt

Nitrogen oxide (NOx) emissions from human activities have led to significant negative impacts, including air pollution, photochemical smog, and respiratory health problems. Additionally, NOx emissions contribute to the greenhouse effect, exacerbating climate change. To address these effects, NOx purification catalysis has been developed. Among promising candidates for NOx purification catalysts, strontium titanate-supported palladium (Pd) shows great potential. However, the adsorption mechanism of NO on this catalyst remains elusive. This study aims to clarify the NO adsorption mechanism using density functional theory (DFT) calculations by investigating NO adsorption on a Pd4 cluster supported by an oxygen-deficient SrTiO3(001) surface. Our findings reveal that NO is strongly adsorbed on the Pd₄ cluster, with the strong interaction originating from a back-donation process from Pd d-states to the NO 2π* orbitals.

Từ khóa: Climate change, NOx purification, density functional theory (DFT)

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