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- W2275541464 abstract "The addition of inert support is important for the Cu-based oxygen carrier used in chemical looping combustion (CLC). The effects of the ZrO2 support on the stability and reactivity of Cu-based oxygen carrier were investigated using the density functional theory (DFT). First, the sintering inhibition mechanism of ZrO2 that support active CuO was investigated. The optimized Cu4O4/ZrO2 structure showed a strong interaction occurred between the Cu4O4 cluster and ZrO2(1 0 1) surface. The interaction prevented the migration and agglomeration of CuO. Next, the adsorption of CO on Cu4O4/ZrO2 and the mechanism of the CuO/ZrO2 reduction by CO were studied. CO mainly chemisorbed on the Cu site and ZrO2 acted as an electron donor in the adsorption system. The energy barrier of CuO/ZrO2 reduction by CO (0.79 eV) was much lower than that of the pure CuO cluster (1.44 eV), indicating that ZrO2 had a positive effect on CuO/ZrO2 reduction by CO. After CO was oxidized in the fuel reactor, the CuO was reduced into Cu. The adsorption of O2 on Cu2/ZrO2 and the most likely pathway of Cu2/ZrO2 oxidation by O2 were investigated. The adsorption of O2 was found a strong chemisorption behavior. The energy barriers were low enough for the Cu-based oxygen carrier oxidation reaction." @default.
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- W2275541464 date "2016-03-01" @default.
- W2275541464 modified "2023-09-23" @default.
- W2275541464 title "Theoretical study of stability and reaction mechanism of CuO supported on ZrO2 during chemical looping combustion" @default.
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- W2275541464 doi "https://doi.org/10.1016/j.apsusc.2016.01.240" @default.
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