Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations

Yu F. Zhukovskii; D. Bocharov; E. A. Kotomin

doi:10.1016/j.jnucmat.2009.07.010

Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations

Yu F. Zhukovskii
, D. Bocharov^*
, E. A. Kotomin

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics
Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia

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

32 Citations (Scopus)

Abstract

The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O₂ molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.

Original language	English
Pages (from-to)	504-507
Number of pages	4
Journal	Journal of Nuclear Materials
Volume	393
Issue number	3
DOIs	https://doi.org/10.1016/j.jnucmat.2009.07.010
Publication status	Published - 15 Sept 2009

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10.1016/j.jnucmat.2009.07.010

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title = "Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations",

abstract = "The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.",

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AU - Bocharov, D.

AU - Kotomin, E. A.

PY - 2009/9/15

Y1 - 2009/9/15

N2 - The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.

AB - The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.

UR - https://www.scopus.com/pages/publications/69549126003

U2 - 10.1016/j.jnucmat.2009.07.010

DO - 10.1016/j.jnucmat.2009.07.010

M3 - Article

AN - SCOPUS:69549126003

SN - 0022-3115

VL - 393

SP - 504

EP - 507

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

IS - 3

ER -

Chemisorption of a molecular oxygen on the UN(0 0 1) surface: Ab initio calculations

Abstract

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