Trapped copper in [6]cycloparaphenylene: a fully-exposed Cu7 single cluster for highly active and selective CO electro-reduction

Abstract

The present work introduces a new single cluster catalyst consisting of loop-like [6]cycloparaphenylene ([6]CPP) as the support and an exposed central hexagonal-shaped Cu₇ cluster as the metal center. DFT calculations prove that, originating from the mixed charge state and resultant synergistic effect of Cu atoms, Cu₇@[6]CPP can be utilized as a highly active and selective catalyst for the electro-reduction of CO to produce formaldehyde.