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The in-depth understanding of hydrogen permeation through plutonium-oxideoverlayers is the prerequisite to evaluate the complex hydriding inductionperiod of Pu. In this work, the incorporation, diffusion and dissolution ofhydrogen in $\alpha$-Pu$_{2}$O$_{3}$ are investigated by the first-principlescalculations and $\textit{ab initio}$ thermodynamic method based on DFT+U andDFT-D3 schemes. Our study reveals that the hydrogen incorporation isendothermic and the separated H atoms prefer to recombine as H$_{2}$ moleculesrather than reacting with $\alpha$-Pu$_{2}$O$_{3}$. The H and H$_{2}$ diffusionare both feasible, generally, H will recombine first as H$_{2}$ and thenmigrate. Both pressure P$_{H2}$ and temperature can promote the hydrogendissolution in $\alpha$-Pu$_{2}$O$_{3}$. The single H$_{2}$ moleculeincorporation and (H+H$_{2}$) mixed dissolution will successively appear whenincreasing P$_{H2}$. Compared to PuO$_{2}$, this work indicates that Pusesquioxide is hardly reduced by hydrogen, but the porous$\alpha$-Pu$_{2}$O$_{3}$ facilitates hydrogen transport in Pu oxide layers. Wepresents the microscopic picture of hydrogen behaviors in the defect-free$\alpha$-Pu$_{2}$O$_{3}$, which could shed some light on the study of thehydriding induction period of Pu.

First-Principles Study of Hydrogen Behaviors in $\alpha$-Pu$_{2}$O$_{3}$