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

A possible remedy for the increasing atmospheric CO2 concentration is capturing and reducing it into valuable chemicals like methane, methanol, ethylene, and ethanol. However, a suitable catalyst for this process is still under extensive research. Small sized copper clusters have gained attention in recent years due to their catalytic activity in the CO2 reduction reaction. Although C2+ products have a higher economic value, the formation of C-1 products was investigated most thoroughly. Graphene is a promising support for small copper clusters in the electrochemical reduction of CO2. It exhibits good mechanical and electrical properties, but the weak interaction between copper and graphene is an issue. Our DFT computations reveal that small Cu clusters on the boron-doped graphene (BDG) support are promising catalysts for the electrochemical reduction of CO2. We found facile reaction pathways towards various C-1 (carbon-monoxide, formic acid, formaldehyde, methanol or methane) and C-2 (ethanol or ethylene) products on Cu-4 and Cu-7 clusters on BDG. The reactivity is cluster-size tunable with Cu-4 being the more reactive agent, while Cu-7 shows a higher selectivity towards C-2 products.

Automated summary

A possible solution for reducing atmospheric CO2 concentration is converting it into valuable chemicals using small copper clusters supported by graphene. The size of the copper clusters affects the reactivity and selectivity towards C-1 and C-2 products in the electrochemical reduction of CO2.