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- W2883089596 abstract "Spinel CuFe2O4 is a promising oxygen carrier due to its synergistic enhanced performance. A fundamental understanding of the reaction mechanism between oxygen carrier and fuels is important for a rational design of highly efficient oxygen carrier. The reaction mechanism of spinel CuFe2O4 with CO during chemical-looping combustion (CLC) was studied based on thermogravimetric analyses (TGA) and density functional theory (DFT) calculations. Two distinct reaction stages were clearly observed. CuFe2O4 was mainly transformed into Cu and Fe3O4 with a rapid reaction rate in the initial stage, and then product Fe3O4 was slowly reduced to FeO or even to Fe. The reactivity of CuFe2O4 is much higher than that of Fe2O3, which is ascribed to the existence of Cu. The enhanced oxygen evolution activity of CuFe2O4 at low temperature is validated by both the experimental and theoretical methods. Three types of surface oxygen coordinated with different metal atoms show different reactivity. Two kinds of reaction pathways are involved in CO oxidation over CuFe2O4. In the one-step reaction pathway, CO directly reacts with the oxygen bonding to two octahedral Cu and one octahedral Fe atoms to form a CO2 molecule without an energy barrier, which corresponds to the surface oxygen consumption observed in TGA experiments. In the possible two-step reaction pathway, CO first adsorbs on the surface, and then reacts with the oxygen bound to one octahedral Cu and two octahedral Fe atoms to generate CO2 by surmounting an energy barrier of 10.84 kJ/mol, which is the most kinetically and thermodynamically favorable pathway." @default.
- W2883089596 created "2018-08-03" @default.
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- W2883089596 date "2019-01-01" @default.
- W2883089596 modified "2023-10-16" @default.
- W2883089596 title "Reaction mechanism of spinel CuFe2O4 with CO during chemical-looping combustion: An experimental and theoretical study" @default.
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- W2883089596 doi "https://doi.org/10.1016/j.proci.2018.06.222" @default.
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