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• W2006457911 abstract "Abstract Fe 2 O 3 /ZrO 2 model oxygen carrier is constructed at atomic-level precision under ultra-high-vacuum conditions. Based on density functional theory calculations and molecular dynamical simulations, structure and energy analysis suggests that the complex Fe 2 O 3 /ZrO 2 is stable and more chemically active than the pure Fe 2 O 3 , ZrO 2 promotes the adsorption of CO, which is chemisorption rather than physisorption on the pure Fe 2 O 3 surface. Interface electronic interaction of Fe 2 O 3 /ZrO 2 makes Fe 2 O 3 positive to accept electron from CO easily and hence promoting the chemisorption of CO and the formation of carbonate species, while such electronic interaction makes it relatively more difficult in oxidizing Fe 2 O 2 supported on ZrO 2 . However, all reaction barrier energies are small enough for Fe 2 O 2 oxidation to happen under high temperature in the CLC system. Both CO oxidation by Fe 2 O 3 /ZrO 2 related to the fuel reactor in the chemical looping combustion (CLC) system and Fe 2 O 2 /ZrO 2 oxidation by O 2 related to the air reactor in CLC system illustrate the synergetic effect of ZrO 2 on the CO oxidation and Fe 2 O 2 oxidation." @default.
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• W2006457911 date "2012-10-01" @default.
• W2006457911 modified "2023-09-25" @default.
• W2006457911 title "Synergetic effect of ZrO2 on the oxidation–reduction reaction of Fe2O3 during chemical looping combustion" @default.
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• W2006457911 doi "https://doi.org/10.1016/j.apsusc.2012.06.067" @default.
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