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Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) t...
Autores principales: | , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Royal Society of Chemistry
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5795485/ https://www.ncbi.nlm.nih.gov/pubmed/29334395 http://dx.doi.org/10.1039/c7nr07319d |
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author | Meier, Matthias Jakub, Zdeněk Balajka, Jan Hulva, Jan Bliem, Roland Thakur, Pardeep K. Lee, Tien-Lin Franchini, Cesare Schmid, Michael Diebold, Ulrike Allegretti, Francesco Duncan, David A. Parkinson, Gareth S. |
author_facet | Meier, Matthias Jakub, Zdeněk Balajka, Jan Hulva, Jan Bliem, Roland Thakur, Pardeep K. Lee, Tien-Lin Franchini, Cesare Schmid, Michael Diebold, Ulrike Allegretti, Francesco Duncan, David A. Parkinson, Gareth S. |
author_sort | Meier, Matthias |
collection | PubMed |
description | Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) technique to precisely determine the three dimensional geometry of Ag(1) and Cu(1) adatoms on Fe(3)O(4)(001). Both adatoms occupy bulk-continuation cation sites, but with a markedly different height above the surface (0.43 ± 0.03 Å (Cu(1)) and 0.96 ± 0.03 Å (Ag(1))). HSE-based calculations accurately predict the experimental geometry, but the more common PBE + U and PBEsol + U approaches perform poorly. |
format | Online Article Text |
id | pubmed-5795485 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-57954852018-02-15 Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory Meier, Matthias Jakub, Zdeněk Balajka, Jan Hulva, Jan Bliem, Roland Thakur, Pardeep K. Lee, Tien-Lin Franchini, Cesare Schmid, Michael Diebold, Ulrike Allegretti, Francesco Duncan, David A. Parkinson, Gareth S. Nanoscale Chemistry Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) technique to precisely determine the three dimensional geometry of Ag(1) and Cu(1) adatoms on Fe(3)O(4)(001). Both adatoms occupy bulk-continuation cation sites, but with a markedly different height above the surface (0.43 ± 0.03 Å (Cu(1)) and 0.96 ± 0.03 Å (Ag(1))). HSE-based calculations accurately predict the experimental geometry, but the more common PBE + U and PBEsol + U approaches perform poorly. Royal Society of Chemistry 2018-02-07 2018-01-15 /pmc/articles/PMC5795485/ /pubmed/29334395 http://dx.doi.org/10.1039/c7nr07319d Text en This journal is © The Royal Society of Chemistry 2018 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0) |
spellingShingle | Chemistry Meier, Matthias Jakub, Zdeněk Balajka, Jan Hulva, Jan Bliem, Roland Thakur, Pardeep K. Lee, Tien-Lin Franchini, Cesare Schmid, Michael Diebold, Ulrike Allegretti, Francesco Duncan, David A. Parkinson, Gareth S. Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory |
title | Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
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title_full | Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
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title_fullStr | Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
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title_full_unstemmed | Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
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title_short | Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory
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title_sort | probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5795485/ https://www.ncbi.nlm.nih.gov/pubmed/29334395 http://dx.doi.org/10.1039/c7nr07319d |
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