A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}

L. Malakka; E. Jossou; J. I. Ranasinghe; B. Szpunar; J. A. Szpunar

A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}

L. Malakka
, E. Jossou
, J. I. Ranasinghe
, B. Szpunar
, J. A. Szpunar

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

Thorium nitride (ThN) is a promising metallic nuclear fuel with substantially higher actinide density and higher thermal conductivity that are currently being investigated as a candidate nuclear fuel for Generation-IV reactors. However, the oxidation of the metallic fuel is a major challenge that needs to be addressed before considering its commercialapplication. Therefore, in this study, we employ the use of density functional theory calculations to investigate the effect of adsorption of oxygen on the {100}, {110} and {111} surfaces of ThN. The surface energies and the adsorption energies of all the surfaces considered were calculated, and a comparison of the surface energies of the oxygen adsorbed ThN systems with that of the clean ThN surfaces was made. The surface energies of the {100}, {110} and {111} surfaces were calculated to be 1.102 1.53, 1.672 J/m2 respectively, indicating {100} surfaces to be the most stable surface.

Original language	English
Title of host publication	The Nuclear Future
Subtitle of host publication	Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference
Publisher	Canadian Nuclear Society
ISBN (Electronic)	9781926773278
State	Published - 2018
Externally published	Yes
Event	38th Annual Conference of the Canadian Nuclear Society and 42nd Annual CNS/CNA Student Conference - The Nuclear Future: Challenges and Innovaion - Saskatoon, Canada Duration: Jun 3 2018 → Jun 6 2018

Publication series

Name	The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference

Conference

Conference	38th Annual Conference of the Canadian Nuclear Society and 42nd Annual CNS/CNA Student Conference - The Nuclear Future: Challenges and Innovaion
Country/Territory	Canada
City	Saskatoon
Period	06/3/18 → 06/6/18

Keywords

Density functional theory
Oxidation behavior
Surface calculations
Thorium nitride

Cite this

Malakka, L., Jossou, E., Ranasinghe, J. I., Szpunar, B., & Szpunar, J. A. (2018). A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}. In The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference (The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference). Canadian Nuclear Society.

Malakka, L. ; Jossou, E. ; Ranasinghe, J. I. et al. / A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}. The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference. Canadian Nuclear Society, 2018. (The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference).

@inproceedings{0c6d83e361a447b2b61e37285b0053ff,

title = "A density functional study of oxygen adsorption on the ThN \{100\}, \{110\} and \{111\}",

abstract = "Thorium nitride (ThN) is a promising metallic nuclear fuel with substantially higher actinide density and higher thermal conductivity that are currently being investigated as a candidate nuclear fuel for Generation-IV reactors. However, the oxidation of the metallic fuel is a major challenge that needs to be addressed before considering its commercialapplication. Therefore, in this study, we employ the use of density functional theory calculations to investigate the effect of adsorption of oxygen on the \{100\}, \{110\} and \{111\} surfaces of ThN. The surface energies and the adsorption energies of all the surfaces considered were calculated, and a comparison of the surface energies of the oxygen adsorbed ThN systems with that of the clean ThN surfaces was made. The surface energies of the \{100\}, \{110\} and \{111\} surfaces were calculated to be 1.102 1.53, 1.672 J/m2 respectively, indicating \{100\} surfaces to be the most stable surface.",

keywords = "Density functional theory, Oxidation behavior, Surface calculations, Thorium nitride",

author = "L. Malakka and E. Jossou and Ranasinghe, \{J. I.\} and B. Szpunar and Szpunar, \{J. A.\}",

note = "Publisher Copyright: {\textcopyright} 2018 The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference. All rights reserved.; 38th Annual Conference of the Canadian Nuclear Society and 42nd Annual CNS/CNA Student Conference - The Nuclear Future: Challenges and Innovaion ; Conference date: 03-06-2018 Through 06-06-2018",

year = "2018",

language = "English",

series = "The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference",

publisher = "Canadian Nuclear Society",

booktitle = "The Nuclear Future",

}

Malakka, L, Jossou, E, Ranasinghe, JI, Szpunar, B & Szpunar, JA 2018, A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}. in The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference. The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference, Canadian Nuclear Society, 38th Annual Conference of the Canadian Nuclear Society and 42nd Annual CNS/CNA Student Conference - The Nuclear Future: Challenges and Innovaion, Saskatoon, Canada, 06/3/18.

A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}. / Malakka, L.; Jossou, E.; Ranasinghe, J. I. et al.
The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference. Canadian Nuclear Society, 2018. (The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}

AU - Malakka, L.

AU - Jossou, E.

AU - Ranasinghe, J. I.

AU - Szpunar, B.

AU - Szpunar, J. A.

PY - 2018

Y1 - 2018

N2 - Thorium nitride (ThN) is a promising metallic nuclear fuel with substantially higher actinide density and higher thermal conductivity that are currently being investigated as a candidate nuclear fuel for Generation-IV reactors. However, the oxidation of the metallic fuel is a major challenge that needs to be addressed before considering its commercialapplication. Therefore, in this study, we employ the use of density functional theory calculations to investigate the effect of adsorption of oxygen on the {100}, {110} and {111} surfaces of ThN. The surface energies and the adsorption energies of all the surfaces considered were calculated, and a comparison of the surface energies of the oxygen adsorbed ThN systems with that of the clean ThN surfaces was made. The surface energies of the {100}, {110} and {111} surfaces were calculated to be 1.102 1.53, 1.672 J/m2 respectively, indicating {100} surfaces to be the most stable surface.

AB - Thorium nitride (ThN) is a promising metallic nuclear fuel with substantially higher actinide density and higher thermal conductivity that are currently being investigated as a candidate nuclear fuel for Generation-IV reactors. However, the oxidation of the metallic fuel is a major challenge that needs to be addressed before considering its commercialapplication. Therefore, in this study, we employ the use of density functional theory calculations to investigate the effect of adsorption of oxygen on the {100}, {110} and {111} surfaces of ThN. The surface energies and the adsorption energies of all the surfaces considered were calculated, and a comparison of the surface energies of the oxygen adsorbed ThN systems with that of the clean ThN surfaces was made. The surface energies of the {100}, {110} and {111} surfaces were calculated to be 1.102 1.53, 1.672 J/m2 respectively, indicating {100} surfaces to be the most stable surface.

KW - Density functional theory

KW - Oxidation behavior

KW - Surface calculations

KW - Thorium nitride

UR - https://www.scopus.com/pages/publications/85060439572

M3 - Conference contribution

AN - SCOPUS:85060439572

T3 - The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference

BT - The Nuclear Future

PB - Canadian Nuclear Society

T2 - 38th Annual Conference of the Canadian Nuclear Society and 42nd Annual CNS/CNA Student Conference - The Nuclear Future: Challenges and Innovaion

Y2 - 3 June 2018 through 6 June 2018

ER -

Malakka L, Jossou E, Ranasinghe JI, Szpunar B, Szpunar JA. A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}. In The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference. Canadian Nuclear Society. 2018. (The Nuclear Future: Challenges and Innovaion - 38th Annual CNS Conference and 42nd CNS/CNA Student Conference).

A density functional study of oxygen adsorption on the ThN {100}, {110} and {111}

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