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First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface

The adsorption, dissociation and penetration processes of N(2) on the surface of ZrMnFe(110) were investigated using the first-principles calculation method in this paper. The results indicate that the vacancy Hollow 1 composed of 4Zr1Fe on the surface of ZrMnFe(110) is the best adsorption site for...

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Autores principales: Yang, Qiaobin, Zeng, Fanhao, Chen, Meiyan, Dai, Yu, Gao, Yafang, Huang, Rui, Gu, Yi, Song, Jiangfeng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10179308/
https://www.ncbi.nlm.nih.gov/pubmed/37176205
http://dx.doi.org/10.3390/ma16093323
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author Yang, Qiaobin
Zeng, Fanhao
Chen, Meiyan
Dai, Yu
Gao, Yafang
Huang, Rui
Gu, Yi
Song, Jiangfeng
author_facet Yang, Qiaobin
Zeng, Fanhao
Chen, Meiyan
Dai, Yu
Gao, Yafang
Huang, Rui
Gu, Yi
Song, Jiangfeng
author_sort Yang, Qiaobin
collection PubMed
description The adsorption, dissociation and penetration processes of N(2) on the surface of ZrMnFe(110) were investigated using the first-principles calculation method in this paper. The results indicate that the vacancy Hollow 1 composed of 4Zr1Fe on the surface of ZrMnFe(110) is the best adsorption site for the N(2) molecule and N atom, and the adsorption energies are 10.215 eV and 6.057 eV, respectively. Electron structure analysis indicates that the N(2) molecule and N atoms adsorbed mainly interact with Zr atoms on the surface. The transition state calculation shows that the maximum energy barriers to be overcome for the N(2) molecule and N atom on the ZrMnFe(110) surface were 1.129 eV and 0.766 eV, respectively. This study provides fundamental insight into the nitriding mechanism of nitrogen molecules in ZrMnFe.
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spelling pubmed-101793082023-05-13 First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface Yang, Qiaobin Zeng, Fanhao Chen, Meiyan Dai, Yu Gao, Yafang Huang, Rui Gu, Yi Song, Jiangfeng Materials (Basel) Article The adsorption, dissociation and penetration processes of N(2) on the surface of ZrMnFe(110) were investigated using the first-principles calculation method in this paper. The results indicate that the vacancy Hollow 1 composed of 4Zr1Fe on the surface of ZrMnFe(110) is the best adsorption site for the N(2) molecule and N atom, and the adsorption energies are 10.215 eV and 6.057 eV, respectively. Electron structure analysis indicates that the N(2) molecule and N atoms adsorbed mainly interact with Zr atoms on the surface. The transition state calculation shows that the maximum energy barriers to be overcome for the N(2) molecule and N atom on the ZrMnFe(110) surface were 1.129 eV and 0.766 eV, respectively. This study provides fundamental insight into the nitriding mechanism of nitrogen molecules in ZrMnFe. MDPI 2023-04-24 /pmc/articles/PMC10179308/ /pubmed/37176205 http://dx.doi.org/10.3390/ma16093323 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Yang, Qiaobin
Zeng, Fanhao
Chen, Meiyan
Dai, Yu
Gao, Yafang
Huang, Rui
Gu, Yi
Song, Jiangfeng
First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface
title First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface
title_full First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface
title_fullStr First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface
title_full_unstemmed First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface
title_short First-Principles Study of Nitrogen Adsorption and Dissociation on ZrMnFe(110) Surface
title_sort first-principles study of nitrogen adsorption and dissociation on zrmnfe(110) surface
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10179308/
https://www.ncbi.nlm.nih.gov/pubmed/37176205
http://dx.doi.org/10.3390/ma16093323
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