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

SURFACE SCIENCE

卷:603

Article

Zhukovskii, Yu. F.¹  Bocharov, D.¹  Kotomin, E. A.²  Evarestov, R. A.³  Bandura, A. V.³ 

[1] Inst Solid State Phys, LV-1063 Riga, Latvia

[2] Inst Transuranium Elements, Joint Res Ctr, European Commiss, D-76344 Eggenstein Leopoldshafen, Germany

[3] St Petersburg State Univ, Dept Quantum Chem, St Petersburg 198504, Russia

关键词: Density functional calculations;    Uranium nitride;    Chemisorption;    Oxygen;   

DOI  :  10.1016/j.susc.2008.10.019

来源: Elsevier

【 摘 要 】

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. In this study we focus on reactivity of the energetically most stable (00 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of 0 atoms adsorbed on the UN(0 0 1) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals. (C) 2008 Elsevier B.V. All rights reserved.

【 授权许可】

Free