Exploration of high-performance W6S8-supported single-atom Rh1 catalysts for reverse water-gas shift reaction and methanol formation via DFT computational study

This work demonstrate that Rh1@W6S8 single-atom catalysts promote the CO2 hydrogenation to CH3OH via the reverse water-gas-shift (RWGS) reaction to produce CO followed by its hydrogenation to CH3OH through the formation of methoxy (CH3O*) as a reaction intermediate and the Rh1@W6S8 is beneficial for the synthesis of methanol.