C2H2 hydrochlorination over the diatomic RuM catalysts anchored over the N-doped graphene: Influences of metal M type and coordination environment

Abstract

Catalytic performance of N-doped graphene supported diatomic catalysts is closely related to the coordination environment and the metal types of active center. In this work, the influences of the second metal M type and local coordination environment in the N-doped graphene anchored RuM diatomic catalysts on C2H2 hydrochlorination activity were unraveled. The results showed that the metal M type and local coordination environment (N6V4 and N8V4) of RuM diatomic catalysts effectively regulate C2H2 hydrochlorination activity, attributing to the unique electronic properties of diatomic active sites caused by the metal M type and local coordination environment. Among sixteen types of RuM diatomic catalysts considered, five types of low-cost RuSn-N6V4, RuCo-N6V4, RuCu-N6V4, RuAu-N8V4 and RuCo-N8V4 catalysts were screened out to exhibit excellent C2H2 hydrochlorination activity, and AIMD simulations further confirmed better thermal stability of these five catalysts at 453 K. These predication needs to be checked via further experiments. This work identifies the role of the coordination environment and the type of active metal for N-doped graphene supported RuM diatomic catalysts in regulating C2H2 hydrochlorination activity, and helps rational design of high-performance and low-cost RuM diatomic catalysts by tuning the local coordination environment and the types of the second metal M.