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

^*Šī darba korespondējošais autors

University of Latvia

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

32 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	504-507
Lapu skaits	4
Žurnāls	Journal of Nuclear Materials
Sējums	393
Izdevuma numurs	3
DOIs	https://doi.org/10.1016/j.jnucmat.2009.07.010
Publikācijas statuss	Publicēts - 15 sept. 2009

Piekļuve Dokumentiem

10.1016/j.jnucmat.2009.07.010

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

@article{22cbef09469e440282d08f6ea538b9bc,

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.",

author = "Zhukovskii, \{Yu F.\} and D. Bocharov and Kotomin, \{E. A.\}",

year = "2009",

month = sep,

day = "15",

doi = "10.1016/j.jnucmat.2009.07.010",

language = "English",

volume = "393",

pages = "504--507",

journal = "Journal of Nuclear Materials",

issn = "0022-3115",

publisher = "Elsevier B.V.",

number = "3",

}

TY - JOUR

T1 - Chemisorption of a molecular oxygen on the UN(0 0 1) surface

T2 - Ab initio calculations

AU - Zhukovskii, Yu F.

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

Kopsavilkums

Piekļuve Dokumentiem

Citi faili un saites

Nospiedums

Citēt šo