First principles calculations of oxygen adsorption on the UN(0 0 1) surface

Yu F. Zhukovskii; D. Bocharov; E. A. Kotomin; R. A. Evarestov; A. V. Bandura

doi:10.1016/j.susc.2008.10.019

First principles calculations of oxygen adsorption on the UN(0 0 1) surface

Yu F. Zhukovskii
, D. Bocharov^*
, E. A. Kotomin
, R. A. Evarestov
, A. V. Bandura

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

University of Latvia
European Commission Joint Research Centre
St. Petersburg State University

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

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. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O 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.

Original language	English
Pages (from-to)	50-53
Number of pages	4
Journal	Surface Science
Volume	603
Issue number	1
DOIs	https://doi.org/10.1016/j.susc.2008.10.019
Publication status	Published - 1 Jan 2009

Keywords

Chemisorption
Density functional calculations
Oxygen
Uranium nitride

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title = "First principles calculations of oxygen adsorption on the UN(0 0 1) surface",

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. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O 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.",

keywords = "Chemisorption, Density functional calculations, Oxygen, Uranium nitride",

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T1 - First principles calculations of oxygen adsorption on the UN(0 0 1) surface

AU - Zhukovskii, Yu F.

AU - Bocharov, D.

AU - Kotomin, E. A.

AU - Evarestov, R. A.

AU - Bandura, A. V.

PY - 2009/1/1

Y1 - 2009/1/1

N2 - 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 (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O 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.

AB - 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 (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O 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.

KW - Chemisorption

KW - Density functional calculations

KW - Oxygen

KW - Uranium nitride

UR - https://www.scopus.com/pages/publications/58049158280

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DO - 10.1016/j.susc.2008.10.019

M3 - Article

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SN - 0039-6028

VL - 603

SP - 50

EP - 53

JO - Surface Science

JF - Surface Science

IS - 1

ER -

First principles calculations of oxygen adsorption on the UN(0 0 1) surface

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Keywords

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