Single Mn atom as a promising electrocatalyst for CO reduction to C2H5OH and C3H6: A computational study

Abstract

By means of density functional theory (DFT) computations, we proposed that the single Mn atom supported on C2N monolayer could be employed as a single-atom catalyst (SAC) for CO electroreduction reaction (COER) to C2+ products. Our results revealed that the single Mn atom can be stably anchored on C2N monolayer (Mn@C2N) due to the strong hybridization between Mn-3d orbitals and N-2p orbitals. Interestingly, the synergistic effect of the anchored Mn atom and its adjacent N atoms on C2N layer can give rise to the CC coupling between adsorbed CO molecules, thus facilitating their subsequent hydrogenation to CH4, C2H5OH and (especially) C3H6 with small limiting potentials of −0.69, −0.43 and −0.08 V, respectively. Thus, the single Mn atom supported by C2N monolayer exhibits superior COER catalytic activity to C2+ products, which offers cost-effective opportunities for the development of single-atom catalysts for the efficient CO electroreduction to multicarbon products.