C2H2 hydrochlorination over carbon nitride anchored RuM DACs: Changing the type of metal M and its coordination environment to tune catalytic activity

Abstract

Adjusting the types of diatomic metals and their coordination environments is one of the key strategies to improve catalytic performance of diatomic catalysts (DACs). This work fully examined catalytic activity of C₂H₂ hydrochlorination over 16 types of DACs consisting of 8 types of metal Ru, Au, Pt, Pd, Cu, Sn, Co and Ti, as well as 2 types of coordination environments C₂N and g-C₃N₄. The results show that the types of diatomic metal and its coordination environment alter C₂H₂ hydrochlorination route to tune catalytic activity, attributing to that different electron micro-environments lead to different Bader charge transfer and d-band center, and further affect adsorption ability of reactant C₂H₂. A simple descriptor φ is proposed to qualitatively evaluate catalytic activity. This study provides a theoretical basis and structural information for screening RuM DACs with excellent C₂H₂ hydrochlorination activity by regulating the types of second metal type and its coordination environments.