Pd particles decorated 2D-MoSe2 nanomesh as a distinctive catalyst for semihydrogenation of alkynes

Abstract

The performance of catalysts determines the selectivity and yield of the products in most semihydrogenation of alkynes. Herein, we design a two-dimensional (2D) MoSe2 nanomesh catalyst decorated with Pd particles in the nanopores. The designed 2D-Pd@MoSe2 nanomesh catalyst exhibits 99 % conversion of alkynes and 99 % selectivity in semihydrogenation due to its highly exposed active sites, the higher hydrogenation barrier, and lower desorption energy provided by suitable Pd-Se bond interactions. Further in situ characterizations and density functional theory (DFT) calculations confirm that the Pd@MoSe2 nanomesh has a weaker attraction for alkenes (Edes = 0.36 eV) and the C atoms in alkenes have less negative charges on the Pd@MoSe2 nanomesh surface (−0.139 e), resulting in an increased reaction barrier for alkene overhydrogenation. This research provides new insight for improving the catalytic performance of 2D transition metal dichalcogenides catalysts in the chemical industry.