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Oxygen adsorption on (100) surfaces in Fe–Cr alloys

The adsorption of oxygen on bcc Fe–Cr(100) surfaces with two different alloy concentrations is studied using ab initio density functional calculations. Atomic-scale analysis of oxygen–surface interactions is indispensable for obtaining a comprehensive understanding of macroscopic surface oxidation p...

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Autores principales: Ropo, Matti, Punkkinen, Marko, Kuopanportti, Pekko, Yasir, Muhammad, Granroth, Sari, Kuronen, Antti, Kokko, Kalevi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7961028/
https://www.ncbi.nlm.nih.gov/pubmed/33723296
http://dx.doi.org/10.1038/s41598-021-85243-0
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author Ropo, Matti
Punkkinen, Marko
Kuopanportti, Pekko
Yasir, Muhammad
Granroth, Sari
Kuronen, Antti
Kokko, Kalevi
author_facet Ropo, Matti
Punkkinen, Marko
Kuopanportti, Pekko
Yasir, Muhammad
Granroth, Sari
Kuronen, Antti
Kokko, Kalevi
author_sort Ropo, Matti
collection PubMed
description The adsorption of oxygen on bcc Fe–Cr(100) surfaces with two different alloy concentrations is studied using ab initio density functional calculations. Atomic-scale analysis of oxygen–surface interactions is indispensable for obtaining a comprehensive understanding of macroscopic surface oxidation processes. Up to two chromium atoms are inserted into the first two surface layers. Atomic geometries, energies and electronic properties are investigated. A hollow site is found to be the preferred adsorption site over bridge and on-top sites. Chromium atoms in the surface and subsurface layers are found to significantly affect the adsorption properties of neighbouring iron atoms. Seventy-one different adsorption geometries are studied, and the corresponding adsorption energies are calculated. Estimates for the main diffusion barriers from the hollow adsorption site are given. Whether the change in the oxygen affinity of iron atoms can be related to the chromium-induced charge transfer between the surface atoms is discussed. The possibility to utilize the presented theoretical results in related experimental research and in developing semiclassical potentials for simulating the oxidation of Fe–Cr alloys is addressed.
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spelling pubmed-79610282021-03-19 Oxygen adsorption on (100) surfaces in Fe–Cr alloys Ropo, Matti Punkkinen, Marko Kuopanportti, Pekko Yasir, Muhammad Granroth, Sari Kuronen, Antti Kokko, Kalevi Sci Rep Article The adsorption of oxygen on bcc Fe–Cr(100) surfaces with two different alloy concentrations is studied using ab initio density functional calculations. Atomic-scale analysis of oxygen–surface interactions is indispensable for obtaining a comprehensive understanding of macroscopic surface oxidation processes. Up to two chromium atoms are inserted into the first two surface layers. Atomic geometries, energies and electronic properties are investigated. A hollow site is found to be the preferred adsorption site over bridge and on-top sites. Chromium atoms in the surface and subsurface layers are found to significantly affect the adsorption properties of neighbouring iron atoms. Seventy-one different adsorption geometries are studied, and the corresponding adsorption energies are calculated. Estimates for the main diffusion barriers from the hollow adsorption site are given. Whether the change in the oxygen affinity of iron atoms can be related to the chromium-induced charge transfer between the surface atoms is discussed. The possibility to utilize the presented theoretical results in related experimental research and in developing semiclassical potentials for simulating the oxidation of Fe–Cr alloys is addressed. Nature Publishing Group UK 2021-03-15 /pmc/articles/PMC7961028/ /pubmed/33723296 http://dx.doi.org/10.1038/s41598-021-85243-0 Text en © The Author(s) 2021 Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Ropo, Matti
Punkkinen, Marko
Kuopanportti, Pekko
Yasir, Muhammad
Granroth, Sari
Kuronen, Antti
Kokko, Kalevi
Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title_full Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title_fullStr Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title_full_unstemmed Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title_short Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title_sort oxygen adsorption on (100) surfaces in fe–cr alloys
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7961028/
https://www.ncbi.nlm.nih.gov/pubmed/33723296
http://dx.doi.org/10.1038/s41598-021-85243-0
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