Due to the increased attention given to actinide nanomaterials, the question of their structure–
property relationship is on the spotlight of recent publications. Plutonium oxide (PuO2) …

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 …

Among the most pressing challenges faced by the UK nuclear industry is how to safely
handle its large stockpile of plutonium dioxide. In particular, understanding how the exposed …

Catalytic activity is affected by surface morphology, and specific surfaces display greater
activity than others. A key challenge is to define synthetic strategies to enhance the …

Surface morphology is known to affect catalytic activity, as some surfaces show greater
activity than others. One of the key challenges is to identify strategies to enhance the …

Nanocrystalline ceria exhibits significant redox activity and oxygen storage capacity. Any
factor affecting its morphology can tune such activities. Strain is a promising method for …

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 …

The presence of cubic PuH2 and PuH3, the products of hydrogen corrosion of Pu, during
long-term storage is of concern because of the materials' pyrophoricity and ability to catalyse …

First-principles calculations with generalized gradient approximation (GGA) plus U method
as well as Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional …