Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study

Abstract

Among Ru₃Cl₉, Ru₃Cl₇, Ru₅Cl₇, Ru₃Cl₃ and Ru₃ catalytic models, Ru₅Cl₇ performs best. In Ru₅Cl₇, the low chloride-coordinated Ru is responsible for activating reactants and adding H to C₂H₂, while the high coordinated is responsible for providing Cl to C₂H₃˙.