Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
Strain in Pt nanoalloys induced by the secondary metal has long been suggested as a major contributor to the modification of catalytic properties. Here, we investigate strain in PtCo nanoparticles using a combination of computational modelling and microscopy experiments. We have used a combination o...
| Príomhchruthaitheoirí: | , , , , , , , , |
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| Formáid: | Journal article |
| Teanga: | English |
| Foilsithe / Cruthaithe: |
Royal Society of Chemistry
2020
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| _version_ | 1826268631410933760 |
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| author | Ellaby, T Varambhia, A Luo, X Briquet, L Sarwar, M Ozkaya, D Thompsett, D Nellist, PD Skylaris, C-K |
| author_facet | Ellaby, T Varambhia, A Luo, X Briquet, L Sarwar, M Ozkaya, D Thompsett, D Nellist, PD Skylaris, C-K |
| author_sort | Ellaby, T |
| collection | OXFORD |
| description | Strain in Pt nanoalloys induced by the secondary metal has long been suggested as a major contributor to the modification of catalytic properties. Here, we investigate strain in PtCo nanoparticles using a combination of computational modelling and microscopy experiments. We have used a combination of molecular dynamics (MD) and large-scale density functional theory (DFT) for our models, alongside experimental work using annular dark field scanning transmission electron microscopy (ADF-STEM). We have performed extensive validation of the interatomic potential against DFT using a Pt568Co18 nanoparticle. Modelling gives access to 3 dimensional structures that can be compared to the 2D ADF-STEM images, which we use to build an understanding of nanoparticle structure and composition. Strain has been measured for PtCo and pure Pt nanoparticles, with MD annealed models compared to ADF-STEM images. Our analysis was performed on a layer by layer basis, where distinct trends between the Pt and PtCo alloy nanoparticles are observed. To our knowledge, we show for the first time a way in which detailed atomistic simulations can be used to augment and help interpret the results of ADF-STEM strain mapping experiments, which will enhance their use in characterisation towards the development of improved catalysts. |
| first_indexed | 2024-03-06T21:12:40Z |
| format | Journal article |
| id | oxford-uuid:3eb7286f-15a5-40c1-97de-8b1a5bfdc5c7 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:12:40Z |
| publishDate | 2020 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:3eb7286f-15a5-40c1-97de-8b1a5bfdc5c72022-03-26T14:27:15ZStrain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modellingJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:3eb7286f-15a5-40c1-97de-8b1a5bfdc5c7EnglishSymplectic ElementsRoyal Society of Chemistry2020Ellaby, TVarambhia, ALuo, XBriquet, LSarwar, MOzkaya, DThompsett, DNellist, PDSkylaris, C-KStrain in Pt nanoalloys induced by the secondary metal has long been suggested as a major contributor to the modification of catalytic properties. Here, we investigate strain in PtCo nanoparticles using a combination of computational modelling and microscopy experiments. We have used a combination of molecular dynamics (MD) and large-scale density functional theory (DFT) for our models, alongside experimental work using annular dark field scanning transmission electron microscopy (ADF-STEM). We have performed extensive validation of the interatomic potential against DFT using a Pt568Co18 nanoparticle. Modelling gives access to 3 dimensional structures that can be compared to the 2D ADF-STEM images, which we use to build an understanding of nanoparticle structure and composition. Strain has been measured for PtCo and pure Pt nanoparticles, with MD annealed models compared to ADF-STEM images. Our analysis was performed on a layer by layer basis, where distinct trends between the Pt and PtCo alloy nanoparticles are observed. To our knowledge, we show for the first time a way in which detailed atomistic simulations can be used to augment and help interpret the results of ADF-STEM strain mapping experiments, which will enhance their use in characterisation towards the development of improved catalysts. |
| spellingShingle | Ellaby, T Varambhia, A Luo, X Briquet, L Sarwar, M Ozkaya, D Thompsett, D Nellist, PD Skylaris, C-K Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling |
| title | Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling |
| title_full | Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling |
| title_fullStr | Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling |
| title_full_unstemmed | Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling |
| title_short | Strain effects in core-shell PtCo nanoparticles: a comparison of experimental observations and computational modelling |
| title_sort | strain effects in core shell ptco nanoparticles a comparison of experimental observations and computational modelling |
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