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• W2085095997 abstract "Mechanisms for NO desorption during reactions between O2 and nitrogen-containing char have been studied using density functional theory at the B3LYP/6-31G(d) level. The chemisorption of O2 on char surface was found to be barrierless and 440 kJ mol−1 exothermic. A number of reaction pathways with barriers below 440 kJ mol−1 were characterized. The chemisorption product could proceed directly to NO desorption with an energy barrier of 419 kJ mol−1 or undergo a series of rearrangement reactions to release NO, in which the highest energy barrier was 360 kJ mol−1. An oxygen atom could migrate along the edge of char if an adjacent active site was vacant. The overall migration reaction was 107 kJ mol−1 exothermic. Transition state theory was used to calculate forward and reverse rate constants of intermediate reactions in the range of 1000–1800 K and two-parameter Arrhenius expressions were fitted. NO formation from nitrogen-containing char heterogeneous oxidation was dominated by indirect pathway consisting of a series of rearrangement reactions." @default.
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• W2085095997 date "2012-04-01" @default.
• W2085095997 modified "2023-10-01" @default.
• W2085095997 title "Density Functional Study of NO Desorption from Oxidation of Nitrogen Containing Char by O₂" @default.
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• W2085095997 doi "https://doi.org/10.1080/00102202.2011.648031" @default.
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