The mechanism of CO2 hydrogenation to CH3OH on MZrOx (M = Ga, Cr) solid-solution catalysts and effects of lattice strain

Reaction mechanisms of CO 2 to CH 3 OH on Ga & Cr doped ZrO x were identified with DFT & microkinetic simulations; lattice strain of GaZrO x /CrZrO x promotes/reduces CH 3 OH selectivity and degrades the linearity of transition state scaling relations.