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- W4307993357 abstract "N2O is the main gaseous pollutant in circulating fluidized bed (CFB) combustion. Density functional theory (DFT) of quantum chemistry was used to theoretically study the role of CO interaction with N2O on the char surface in this paper. The rate parameters were calculated based on the transition state theory (TST) for kinetic analysis. The armchair configurations with six aromatic ring clusters were selected as the carbonaceous surfaces. This paper identifies a novel redox reaction pathway for N2O pre-adsorption on the char surface. By calculating the difference in activation energy between N2O-CO homogeneous and char catalyzed N2O-CO heterogeneous reduction, it is concluded that the char surface provides an active site for N2O reduction by CO and significantly reduces the activation energy for N2O abatement. In oxy-fuel CFB combustion, localized surface C-CO2 gasification of the char causes high concentrations of CO to enrich and defend the char surface, creating a Stefan flow that prevents O2 gas from approaching the char surface, which makes CO pre-adsorption possible. The reaction mechanism of the heterogeneous reduction on the char surface is discussed more comprehensively in terms of both N2O pre-adsorption and CO pre-adsorption conditions, which also enriches the mechanism of N2O abatement during CFB combustion." @default.
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- W4307993357 date "2022-11-02" @default.
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- W4307993357 title "Theoretical Study on CO Participated N<sub>2</sub>O Reduction" @default.
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- W4307993357 doi "https://doi.org/10.1080/00102202.2022.2139613" @default.
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