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- W2945989715 abstract "Oxygenated treatment is considered to be an effective chemical water treatment method and is widely used in supercritical power plants. Previous isotope tracer experiments reported that dissolved oxygen and supercritical water (scH2O) react with metals simultaneously, but the atomistic mechanism remains unrevealed. We performed reactive dynamics simulations to investigate the role of dissolved oxygen in iron oxidation in supercritical water. Structural analysis shows that the prior reacted O from O2 (Oxy) will activate the surface Fe atom to react with the O in scH2O (Owa), resulting in a Fe–Oxy–Fe–Owa–H structure. Aside from activating Fe, Oxy has another contribution of absorbing the proton generated after the dissociation of scH2O. These two roles of dissolved O2 result in an O2-boosted scH2O oxidation mechanism. A series of simulations indicate that appropriate O2 concentration will accelerate the formation of the surface protective oxide layer, whereas excessive O2 concentration might cause destructive internal oxidation of Fe. The increase of temperature has little influence on the formation of the surface oxide layer but will increase the internal oxidation rate of O2." @default.
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- W2945989715 date "2019-05-24" @default.
- W2945989715 modified "2023-10-14" @default.
- W2945989715 title "Role of Dissolved Oxygen in Iron Oxidation in Supercritical Water: Insights from Reactive Dynamics Simulations" @default.
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- W2945989715 doi "https://doi.org/10.1021/acs.jpcc.9b01936" @default.
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