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High-throughput calculations of catalytic properties of bimetallic alloy surfaces
A comprehensive database of chemical properties on a vast set of transition metal surfaces has the potential to accelerate the discovery of novel catalytic materials for energy and industrial applications. In this data descriptor, we present such an extensive study of chemisorption properties of imp...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6538633/ https://www.ncbi.nlm.nih.gov/pubmed/31138814 http://dx.doi.org/10.1038/s41597-019-0080-z |
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author | Mamun, Osman Winther, Kirsten T. Boes, Jacob R. Bligaard, Thomas |
author_facet | Mamun, Osman Winther, Kirsten T. Boes, Jacob R. Bligaard, Thomas |
author_sort | Mamun, Osman |
collection | PubMed |
description | A comprehensive database of chemical properties on a vast set of transition metal surfaces has the potential to accelerate the discovery of novel catalytic materials for energy and industrial applications. In this data descriptor, we present such an extensive study of chemisorption properties of important adsorbates - e.g., C, O, N, H, S, CH(x), OH, NH, and SH - on 2,035 bimetallic alloy surfaces in 5 different stoichiometric ratios, i.e., 0%, 25%, 50%, 75%, and 100%. To our knowledge, it is the first systematic study to compile the adsorption properties of such a well-defined, large chemical space of catalytic interest. We propose that a collection of catalytic properties of this magnitude can assist with the development of machine learning enabled surrogate models in theoretical catalysis research to design robust catalysts with high activity for challenging chemical transformations. This database is made publicly available through the platform www.Catalysis-hub.org for easy retrieval of the data for further scientific analysis. |
format | Online Article Text |
id | pubmed-6538633 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-65386332019-05-29 High-throughput calculations of catalytic properties of bimetallic alloy surfaces Mamun, Osman Winther, Kirsten T. Boes, Jacob R. Bligaard, Thomas Sci Data Data Descriptor A comprehensive database of chemical properties on a vast set of transition metal surfaces has the potential to accelerate the discovery of novel catalytic materials for energy and industrial applications. In this data descriptor, we present such an extensive study of chemisorption properties of important adsorbates - e.g., C, O, N, H, S, CH(x), OH, NH, and SH - on 2,035 bimetallic alloy surfaces in 5 different stoichiometric ratios, i.e., 0%, 25%, 50%, 75%, and 100%. To our knowledge, it is the first systematic study to compile the adsorption properties of such a well-defined, large chemical space of catalytic interest. We propose that a collection of catalytic properties of this magnitude can assist with the development of machine learning enabled surrogate models in theoretical catalysis research to design robust catalysts with high activity for challenging chemical transformations. This database is made publicly available through the platform www.Catalysis-hub.org for easy retrieval of the data for further scientific analysis. Nature Publishing Group UK 2019-05-28 /pmc/articles/PMC6538633/ /pubmed/31138814 http://dx.doi.org/10.1038/s41597-019-0080-z Text en © The Author(s) 2019 Open Access This 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver http://creativecommons.org/publicdomain/zero/1.0/ applies to the metadata files associated with this article. |
spellingShingle | Data Descriptor Mamun, Osman Winther, Kirsten T. Boes, Jacob R. Bligaard, Thomas High-throughput calculations of catalytic properties of bimetallic alloy surfaces |
title | High-throughput calculations of catalytic properties of bimetallic alloy surfaces |
title_full | High-throughput calculations of catalytic properties of bimetallic alloy surfaces |
title_fullStr | High-throughput calculations of catalytic properties of bimetallic alloy surfaces |
title_full_unstemmed | High-throughput calculations of catalytic properties of bimetallic alloy surfaces |
title_short | High-throughput calculations of catalytic properties of bimetallic alloy surfaces |
title_sort | high-throughput calculations of catalytic properties of bimetallic alloy surfaces |
topic | Data Descriptor |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6538633/ https://www.ncbi.nlm.nih.gov/pubmed/31138814 http://dx.doi.org/10.1038/s41597-019-0080-z |
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