C2 product formation in the CO2 electroreduction on boron-doped graphene anchored copper clusters

A possible remedy for the increasing CO2 concentration in the atmosphere is capturing, and reducing it into valuable chemicals like methane, methanol, ethylene, ethanol, etc. However, the suitable catalyst for this process is still under extensive research. Small sized copper clusters have gained attention in the recent years due to their catalytic activity in CO2 reduction reaction. Although C2+ products higher economic value, only the formation of C1 products was investigated thoroughly. For the electrochemical reduction of CO2, a supporting material is needed for small copper clusters. Graphene is a promising candidate, as is exhibits good mechanical and electrical properties however, the weak interaction of copper and graphene needs to be addressed. Our DFT computations also revealed, that small Cu clusters on boron-doped graphene support are promising catalysts for the electrochemical reduction of CO2 towards both C1 and C2 products. We demonstrate the most promising reaction pathways towards various C1 products, and ethanol or ethylene as C2 products on both Cu4 and Cu7 clusters on a boron-doped graphene (BDG) support. We also demonstrate the size-tuneable reactivity of these materials: Cu4 is considered a more reactive agent in general, but Cu7 shows a higher selectivity towards C2 products