The fluorite structured actinide dioxides (AnO2), especially UO2, are the most common
nuclear fuel materials. A comprehensive understanding of their surface chemistry is critical …

Abstract Within DFT+U-D3 scheme, we systematically investigate the reaction of H 2 O on
Pu-oxide surfaces to reveal the effects of* H/* OH produced by water splitting on subsequent …

In order to model correctly the corrosion of spent nuclear fuel under disposal conditions, it is
important to understand its behavior in the presence of oxidants. To advance in this …

The adsorption thermodynamics of active molecules on PuO 2 surface are very important for
the long-term storage and surface corrosion of Pu. Here, a comparative study is performed …

The polarons induced by interactions between excess charges and lattice distortions play an
important role in surface chemical reactivity of actual oxides. The impacts of electron and …

The effect of the Hubbard U parameter is explored in periodic boundary condition PBE+U
calculations of a variety of properties of bulk PuO 2 and its {111} surface. Comparison is …

The moisture accelerated oxidation can endanger the safety storage of plutonium, but
experiments haven't provided a complete mechanism explanation, let alone a prediction …

The adsorptions of CO, CO 2, N 2 O, NO and NO 2 on the PuO 2 {110} surface have been
studied using density functional theory with a Hubbard U correction. Different approaching …

Hubbard U-corrected generalized gradient approximation density functional theory is used
to study the surface properties of plutonium–americium mixed dioxides (Pu-Am MOX) …

The interface is a region in the crystal that significantly changes various characteristics.
There must be an interface between oxides of different valence states in the surface oxide …