Abstract
We present a first-principles study of theUO3·n(H2O) uranyl oxide hydrates, namely, schoepite(n = 2.25), metaschoepite(n = 2) and dehydratedmetaschoepite (n = 1.75), which appear as the alteration U(VI) products of aqueous corrosion of nuclear fuel. For thesecompounds, the calculated enthalpy of formation is in good agreement with calorimetry andsolubility measurements. We discuss the key electronic state factors behind the phase stabilityof uranyl oxide hydrates. An unexplored proton-transfer mechanism, which produces theH3O hydroniumions in UO3·nH2O, has been studied using ab initio molecular dynamics simulations at room temperature.For the hydronium ion, a very short lifetime of around 20 fs has been suggested.
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