Efficient and stable N-heterocyclic ketone–Cu complex catalysts for acetylene hydrochlorination: the promotion effect of ligands revealed from DFT calculations
Yilin Zhang, Sen Li, Xianliang Qiao, Qingxin Guan, Wei Li
Abstract
An efficient and stable Cu-based catalyst was prepared by introducing N-heterocyclic ketones, and the action mechanism of the ligands on Cu sites was explored using density functional theory (DFT) calculations.
Topics & Concepts
Density functional theoryAcetyleneCatalysisKetoneChemistryComputational chemistryCombinatorial chemistryOrganic chemistryCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsNanomaterials for catalytic reactions