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Indexed by:Journal Papers

Date of Publication:2020-03-10

Journal:Chemical communications (Cambridge, England)

Included Journals:PubMed

ISSN No.:1364-548X

Abstract:DFT calculations have identified reaction pathways for acetic acid synthesis from CO2 and CH4 on ZnO, Cu/ZnO and Fe/ZnO surfaces. Fe/ZnO exhibits strong synergy in facilitating CH4 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.