English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

We report a comprehensive density functional theory (DFT) + $U$ study of theenergetics of charged and neutral oxygen defects in both PuO$_{2}$ and$\alpha$-Pu$_{2}$O$_{3}$, and present a quantitative determination of theequilibrium compositions of reduced PuO$_{2}$ (PuO$_{2-x}$) as functions ofenvironmental temperature and partial pressure of oxygen, which shows fairlyagreement with corresponding high-temperature experiments. Under ambientconditions, the endothermic reduction of PuO$_{2}$ to $\alpha$-Pu$_{2}$O$_{3} $is found to be facilitated by accompanying volume expansion of PuO$_{2-x}$ andthe possible migration of O-vacancy, whereas further reduction of $\alpha$-Pu$_{2}$O$_{3}$ is predicted to be much more difficult. In contrast to theendothermic oxidation of PuO$_{2}$,\ the oxidation of $\alpha$-Pu$_{2} $O$_{3}$is a stable exothermic process.

The environmental dependence of redox energetics of PuO2 and \alpha-Pu2O3: A quantitative solution from DFT+U calculations