Computational and experimental identification of strong synergy of the Fe/ZnO catalyst in promoting acetic acid synthesis from CH and CO.

DFT calculations have identified reaction pathways for acetic acid synthesis from CO and CH on ZnO, Cu/ZnO and Fe/ZnO surfaces. Fe/ZnO exhibits strong synergy in facilitating CH activation, dissociation and C-C coupling. Thus, the surface acetate formation is significantly enhanced. The DFT predictions have been confirmed by in situ DRIFTS experiments.