Demystifying the mechanism of NMP ligands in promoting Cu-catalyzed acetylene hydrochlorination: insights from a density functional theory study
Chaoyue Zhao, Xian‐Ming Zhang, Ziting He, Qingxin Guan, Wei Li
Abstract
Experimental results and DFT calculations revealed the promoting effect of NMP on catalytic reactivity and the inhibiting effect of NMP on the reduction of Cu<sup>2+</sup>to Cu<sup>+</sup>and Cu<sup>0</sup>, respectively.
Topics & Concepts
AcetyleneReactivity (psychology)Density functional theoryCatalysisChemistryMechanism (biology)Reaction mechanismMedicinal chemistryComputational chemistryOrganic chemistryPhysicsMedicineQuantum mechanicsPathologyAlternative medicineCatalytic Processes in Materials ScienceNanomaterials for catalytic reactionsEnvironmental remediation with nanomaterials