Abstract
Using the first-principles atomistic thermodynamics method in combination with the DFT + U theory, we calculate the pressure–temperature phase diagrams of the dehydriding reactions on the hydrogenated PuO2(110) surface and determine the thermodynamic boundaries that control the feasibility of reaction. Effects of hydrogen coverage on the surface dehydriding processes are investigated. Compared to the dehydriding in the form of water molecule accompanied by oxygen vacancy on the surface, desorption of hydrogen molecule is more energetically favorable. However, the relative hydrogen and water vapor pressure could modify the feasibility of two types of dehydriding processes, which may lead to water desorption superior to hydrogen one, even at 300 K.
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