Insight into the mechanism of semi-hydrogenation of phenylacetylene over Pd embedded in thioether functionalized Schiff-base linked covalent organic frameworks

Abstract

We report a novel catalyst comprising palladium supported on thioether functionalized Schiff-base conjugated covalent organic frameworks, which significantly enhances the semi-hydrogenation conversion and selectivity of phenylacetylene. Theoretical calculations substantiate that the imide and thioether groups modify the electron density around Pd, reducing the energy barriers for phenylacetylene adsorption and styrene desorption, thereby improving the conversion and selectivity of the catalyst.