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

Abstract 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 ox...

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Autores principales:	Matti Ropo, Marko Punkkinen, Pekko Kuopanportti, Muhammad Yasir, Sari Granroth, Antti Kuronen, Kalevi Kokko
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c4f3113c77244c379bee7eef50bdb835
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id	oai:doaj.org-article:c4f3113c77244c379bee7eef50bdb835
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spelling	oai:doaj.org-article:c4f3113c77244c379bee7eef50bdb8352021-12-02T11:39:39ZOxygen adsorption on (100) surfaces in Fe–Cr alloys10.1038/s41598-021-85243-02045-2322https://doaj.org/article/c4f3113c77244c379bee7eef50bdb8352021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85243-0https://doaj.org/toc/2045-2322Abstract 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.Matti RopoMarko PunkkinenPekko KuopanporttiMuhammad YasirSari GranrothAntti KuronenKalevi KokkoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Matti Ropo Marko Punkkinen Pekko Kuopanportti Muhammad Yasir Sari Granroth Antti Kuronen Kalevi Kokko Oxygen adsorption on (100) surfaces in Fe–Cr alloys
description	Abstract 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.
format	article
author	Matti Ropo Marko Punkkinen Pekko Kuopanportti Muhammad Yasir Sari Granroth Antti Kuronen Kalevi Kokko
author_facet	Matti Ropo Marko Punkkinen Pekko Kuopanportti Muhammad Yasir Sari Granroth Antti Kuronen Kalevi Kokko
author_sort	Matti Ropo
title	Oxygen adsorption on (100) surfaces in Fe–Cr alloys
title_short	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_sort	oxygen adsorption on (100) surfaces in fe–cr alloys
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c4f3113c77244c379bee7eef50bdb835
work_keys_str_mv	AT mattiropo oxygenadsorptionon100surfacesinfecralloys AT markopunkkinen oxygenadsorptionon100surfacesinfecralloys AT pekkokuopanportti oxygenadsorptionon100surfacesinfecralloys AT muhammadyasir oxygenadsorptionon100surfacesinfecralloys AT sarigranroth oxygenadsorptionon100surfacesinfecralloys AT anttikuronen oxygenadsorptionon100surfacesinfecralloys AT kalevikokko oxygenadsorptionon100surfacesinfecralloys
_version_	1718395726594048000

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

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