论文类型：期刊论文
发表刊物：Chemical communications (Cambridge, England)
收录刊物：PubMed
ISSN号：1364-548X
摘要：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.