First principles calculations of oxygen adsorption on the UN (001) surface

TL;DR

This study uses first principles calculations to investigate how oxygen atoms adsorb on the UN (001) surface, providing insights into surface reactivity relevant for nuclear fuel materials.

Contribution

It combines plane wave and localized atomic orbital methods to simulate oxygen adsorption on UN surfaces, advancing understanding of surface interactions in nuclear materials.

Findings

Oxygen adsorption behavior characterized on UN (001) surface

Implications for nuclear fuel surface properties and reactivity

Enhanced modeling approaches for surface chemistry of nuclear materials

Abstract

Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. The basic properties of O atoms adsorbed on the UN(001) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized atomic orbitals.