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

We introduce a single-atom catalyst in which atomic gold resides in the corner sites of a recently discovered B-36 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.