Experimental and DFT analysis of the acid and reduction properties of Fe-Cu/ZSM-5

摘要: Abstract Methane is a well-established feedstock in the chemical industry with wide range of sources from natural gas to methane hydrates. In previous works, Fe based catalysts impregnated Cu or Zr ZSM-5 were tested for non-oxidative aromatization benzene, observed results regarding induction period and coke deposition promising. this work, interactions between that could promote these properties studied by synthesizing Fe-Cu supported varying Cu/Fe ratios carrying characterizations experimental methods (XRD, BET, TPR-H2, TPD-NH3, Raman TEM) computational (DFT calculations). The TPR show promotive effect which increases H2 consumption. Results TPD tests acid strength loading, new peak above 600 °C. DFT calculations carried out system consisting [M(μ−O)2M]2+ (M = Fe, Cu) cation deposited two Bronsted sites γ site zeolite. Computational reduction indicate an increased stability reduced form when bonded Cu, corroborating results. Moreover, charge calculation presence leads depletion same site, explains strength. catalyst can be controlled using different tuned use other reactions.