The interactions between nitrogen oxides and α-uranium surface
The reaction behaviors of gas molecules on metal surface will contribute to understanding the oxidation process of metal and preventing the metal surface from corrosion. In this work, the interactions between nitrogen oxides and α-uranium (α-U) surface have been studied using density-functional theo...
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doaj-ffec2a54eab94bd68e91575fe419966d2021-03-13T04:24:21ZengElsevierNuclear Materials and Energy2352-17912021-03-0126100945The interactions between nitrogen oxides and α-uranium surfaceGuangdong Liu0Shuaiyu Yi1Zhixiao Liu2Wangyu Hu3Bingyun Ao4Piheng Chen5Huiqiu Deng6Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, ChinaDepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, ChinaCollege of Materials Science and Engineering, Hunan University, Changsha 410082, ChinaCollege of Materials Science and Engineering, Hunan University, Changsha 410082, ChinaScience and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621907, ChinaScience and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621907, ChinaDepartment of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China; Corresponding author.The reaction behaviors of gas molecules on metal surface will contribute to understanding the oxidation process of metal and preventing the metal surface from corrosion. In this work, the interactions between nitrogen oxides and α-uranium (α-U) surface have been studied using density-functional theory calculations. Based on thermodynamics analysis, it is found that nitric oxide (NO) can be easily decomposed into N and O atoms, and then be adsorbed on the α-U surface; Pre-adsorption N can facilitate the dissociation of NO molecule. Nitrous oxide (N2O) also tends to dissociate into the compounds of N2 and O on U surface. The N2O dissociation on α-U surface includes three steps: N2O physical adsorption, partial dissociation into N2 molecule and O atom, and then N2 adsorption or N2 dissociation. Moreover, N2 can be formed by the N2O dissociation or the reaction of NO and N. These results can provide a sound explanation for the available experimental results.http://www.sciencedirect.com/science/article/pii/S2352179121000375Nitric oxideNitrous oxideDensity functional theoryUranium surface |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Guangdong Liu Shuaiyu Yi Zhixiao Liu Wangyu Hu Bingyun Ao Piheng Chen Huiqiu Deng |
spellingShingle |
Guangdong Liu Shuaiyu Yi Zhixiao Liu Wangyu Hu Bingyun Ao Piheng Chen Huiqiu Deng The interactions between nitrogen oxides and α-uranium surface Nuclear Materials and Energy Nitric oxide Nitrous oxide Density functional theory Uranium surface |
author_facet |
Guangdong Liu Shuaiyu Yi Zhixiao Liu Wangyu Hu Bingyun Ao Piheng Chen Huiqiu Deng |
author_sort |
Guangdong Liu |
title |
The interactions between nitrogen oxides and α-uranium surface |
title_short |
The interactions between nitrogen oxides and α-uranium surface |
title_full |
The interactions between nitrogen oxides and α-uranium surface |
title_fullStr |
The interactions between nitrogen oxides and α-uranium surface |
title_full_unstemmed |
The interactions between nitrogen oxides and α-uranium surface |
title_sort |
interactions between nitrogen oxides and α-uranium surface |
publisher |
Elsevier |
series |
Nuclear Materials and Energy |
issn |
2352-1791 |
publishDate |
2021-03-01 |
description |
The reaction behaviors of gas molecules on metal surface will contribute to understanding the oxidation process of metal and preventing the metal surface from corrosion. In this work, the interactions between nitrogen oxides and α-uranium (α-U) surface have been studied using density-functional theory calculations. Based on thermodynamics analysis, it is found that nitric oxide (NO) can be easily decomposed into N and O atoms, and then be adsorbed on the α-U surface; Pre-adsorption N can facilitate the dissociation of NO molecule. Nitrous oxide (N2O) also tends to dissociate into the compounds of N2 and O on U surface. The N2O dissociation on α-U surface includes three steps: N2O physical adsorption, partial dissociation into N2 molecule and O atom, and then N2 adsorption or N2 dissociation. Moreover, N2 can be formed by the N2O dissociation or the reaction of NO and N. These results can provide a sound explanation for the available experimental results. |
topic |
Nitric oxide Nitrous oxide Density functional theory Uranium surface |
url |
http://www.sciencedirect.com/science/article/pii/S2352179121000375 |
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