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Mechanical work makes important contributions to surface chemistry at steps
The effect of mechanical strain on the binding energy of adsorbates to late transition metals is believed to be entirely controlled by electronic factors, with tensile stress inducing stronger binding. Here we show, via computation, that mechanical strain of late transition metals can modify binding...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Pub. Group
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4339914/ https://www.ncbi.nlm.nih.gov/pubmed/25677075 http://dx.doi.org/10.1038/ncomms7261 |
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author | Francis, M. F. Curtin, W. A. |
author_facet | Francis, M. F. Curtin, W. A. |
author_sort | Francis, M. F. |
collection | PubMed |
description | The effect of mechanical strain on the binding energy of adsorbates to late transition metals is believed to be entirely controlled by electronic factors, with tensile stress inducing stronger binding. Here we show, via computation, that mechanical strain of late transition metals can modify binding at stepped surfaces opposite to well-established trends on flat surfaces. The mechanism driving the trend is mechanical, arising from the relaxation of stored mechanical energy. The mechanical energy change can be larger than, and of opposite sign than, the energy changes due to electronic effects and leads to a violation of trends predicted by the widely accepted electronic ‘d-band’ model. This trend has a direct impact on catalytic activity, which is demonstrated here for methanation, where biaxial tension is predicted to shift the activity of nickel significantly, reaching the peak of the volcano plot and comparable to cobalt and ruthenium. |
format | Online Article Text |
id | pubmed-4339914 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | Nature Pub. Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-43399142015-03-02 Mechanical work makes important contributions to surface chemistry at steps Francis, M. F. Curtin, W. A. Nat Commun Article The effect of mechanical strain on the binding energy of adsorbates to late transition metals is believed to be entirely controlled by electronic factors, with tensile stress inducing stronger binding. Here we show, via computation, that mechanical strain of late transition metals can modify binding at stepped surfaces opposite to well-established trends on flat surfaces. The mechanism driving the trend is mechanical, arising from the relaxation of stored mechanical energy. The mechanical energy change can be larger than, and of opposite sign than, the energy changes due to electronic effects and leads to a violation of trends predicted by the widely accepted electronic ‘d-band’ model. This trend has a direct impact on catalytic activity, which is demonstrated here for methanation, where biaxial tension is predicted to shift the activity of nickel significantly, reaching the peak of the volcano plot and comparable to cobalt and ruthenium. Nature Pub. Group 2015-02-13 /pmc/articles/PMC4339914/ /pubmed/25677075 http://dx.doi.org/10.1038/ncomms7261 Text en Copyright © 2015, Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved. http://creativecommons.org/licenses/by-nc-sa/4.0/ This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-sa/4.0/ |
spellingShingle | Article Francis, M. F. Curtin, W. A. Mechanical work makes important contributions to surface chemistry at steps |
title | Mechanical work makes important contributions to surface chemistry at steps |
title_full | Mechanical work makes important contributions to surface chemistry at steps |
title_fullStr | Mechanical work makes important contributions to surface chemistry at steps |
title_full_unstemmed | Mechanical work makes important contributions to surface chemistry at steps |
title_short | Mechanical work makes important contributions to surface chemistry at steps |
title_sort | mechanical work makes important contributions to surface chemistry at steps |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4339914/ https://www.ncbi.nlm.nih.gov/pubmed/25677075 http://dx.doi.org/10.1038/ncomms7261 |
work_keys_str_mv | AT francismf mechanicalworkmakesimportantcontributionstosurfacechemistryatsteps AT curtinwa mechanicalworkmakesimportantcontributionstosurfacechemistryatsteps |