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Trends in Surface Oxygen Formation Energy in Perovskite Oxides
[Image: see text] Perovskite oxides comprise an important class of materials, and some of their applications depend on the surface reactivity characteristics. We calculated, using density functional theory, the surface O vacancy formation energy (E(Ovac)) for perovskite-structure oxides, with a tran...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9178614/ https://www.ncbi.nlm.nih.gov/pubmed/35694487 http://dx.doi.org/10.1021/acsomega.2c00702 |
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author | Hinuma, Yoyo Mine, Shinya Toyao, Takashi Shimizu, Ken-ichi |
author_facet | Hinuma, Yoyo Mine, Shinya Toyao, Takashi Shimizu, Ken-ichi |
author_sort | Hinuma, Yoyo |
collection | PubMed |
description | [Image: see text] Perovskite oxides comprise an important class of materials, and some of their applications depend on the surface reactivity characteristics. We calculated, using density functional theory, the surface O vacancy formation energy (E(Ovac)) for perovskite-structure oxides, with a transition metal (Ti–Fe) as the B-site cation, to estimate the catalytic reactivity of perovskite oxides. The E(Ovac) value correlated well with the band gap and bulk formation energy, which is a trend also found in other oxides. A low E(Ovac) value, which is expected to result in higher catalytic activity via the Mars–van Krevelen mechanism, was found in metallic perovskites such as CaCoO(3), BaFeO(3), and SrFeO(3). On the other hand, titanates had high E(Ovac) values, typically exceeding 4 eV/atom, suggesting that these materials are less reactive when O vacancy formation is involved in the reaction mechanism. |
format | Online Article Text |
id | pubmed-9178614 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-91786142022-06-10 Trends in Surface Oxygen Formation Energy in Perovskite Oxides Hinuma, Yoyo Mine, Shinya Toyao, Takashi Shimizu, Ken-ichi ACS Omega [Image: see text] Perovskite oxides comprise an important class of materials, and some of their applications depend on the surface reactivity characteristics. We calculated, using density functional theory, the surface O vacancy formation energy (E(Ovac)) for perovskite-structure oxides, with a transition metal (Ti–Fe) as the B-site cation, to estimate the catalytic reactivity of perovskite oxides. The E(Ovac) value correlated well with the band gap and bulk formation energy, which is a trend also found in other oxides. A low E(Ovac) value, which is expected to result in higher catalytic activity via the Mars–van Krevelen mechanism, was found in metallic perovskites such as CaCoO(3), BaFeO(3), and SrFeO(3). On the other hand, titanates had high E(Ovac) values, typically exceeding 4 eV/atom, suggesting that these materials are less reactive when O vacancy formation is involved in the reaction mechanism. American Chemical Society 2022-05-24 /pmc/articles/PMC9178614/ /pubmed/35694487 http://dx.doi.org/10.1021/acsomega.2c00702 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Hinuma, Yoyo Mine, Shinya Toyao, Takashi Shimizu, Ken-ichi Trends in Surface Oxygen Formation Energy in Perovskite Oxides |
title | Trends in Surface Oxygen Formation Energy in Perovskite
Oxides |
title_full | Trends in Surface Oxygen Formation Energy in Perovskite
Oxides |
title_fullStr | Trends in Surface Oxygen Formation Energy in Perovskite
Oxides |
title_full_unstemmed | Trends in Surface Oxygen Formation Energy in Perovskite
Oxides |
title_short | Trends in Surface Oxygen Formation Energy in Perovskite
Oxides |
title_sort | trends in surface oxygen formation energy in perovskite
oxides |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9178614/ https://www.ncbi.nlm.nih.gov/pubmed/35694487 http://dx.doi.org/10.1021/acsomega.2c00702 |
work_keys_str_mv | AT hinumayoyo trendsinsurfaceoxygenformationenergyinperovskiteoxides AT mineshinya trendsinsurfaceoxygenformationenergyinperovskiteoxides AT toyaotakashi trendsinsurfaceoxygenformationenergyinperovskiteoxides AT shimizukenichi trendsinsurfaceoxygenformationenergyinperovskiteoxides |