A mechanistic study of B36-supported atomic Au promoted CO2 electroreduction to formic acid

Abstract

We introduce a single-atom catalyst in which atomic gold resides in the corner sites of a recently discovered B₃₆ cluster. By means of quantum chemistry calculations, we propose that B₃₆Au is capable of adsorbing CO₂ and promoting a highly active and selective CO₂ reduction process to form HCOOH, with a tiny electrochemical limiting potential of −0.08 V.