First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions
A first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potential. The potential bias is directly controlle...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2013
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| Online Access: | http://hdl.handle.net/1721.1/78289 |
| _version_ | 1826213895452229632 |
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| author | Bonnet, Nicephore Marzari, Nicola |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Bonnet, Nicephore Marzari, Nicola |
| author_sort | Bonnet, Nicephore |
| collection | MIT |
| description | A first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potential. The potential bias is directly controlled by adding electronic charge to the system, while total energy calculations and thermodynamic relations are used to predict electrodeposition curves and changes in surface energies and coverage. This approach is applied to Pt surfaces subject to hydrogen underpotential deposition. The shape of Pt nanoparticles under a cathodic scan is shown to undergo an octahedric-to-cubic transition, which is more pronounced in alkaline media due to the interaction energy of the pH-dependent surface charge with the surface dipole. |
| first_indexed | 2024-09-23T15:56:33Z |
| format | Article |
| id | mit-1721.1/78289 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:56:33Z |
| publishDate | 2013 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/782892022-10-02T05:13:18Z First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions Bonnet, Nicephore Marzari, Nicola Massachusetts Institute of Technology. Department of Materials Science and Engineering Bonnet, Nicephore A first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potential. The potential bias is directly controlled by adding electronic charge to the system, while total energy calculations and thermodynamic relations are used to predict electrodeposition curves and changes in surface energies and coverage. This approach is applied to Pt surfaces subject to hydrogen underpotential deposition. The shape of Pt nanoparticles under a cathodic scan is shown to undergo an octahedric-to-cubic transition, which is more pronounced in alkaline media due to the interaction energy of the pH-dependent surface charge with the surface dipole. National Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (Grant DMR-0819762) 2013-04-04T17:23:32Z 2013-04-04T17:23:32Z 2013-02 2012-10 Article http://purl.org/eprint/type/JournalArticle 0031-9007 1079-7114 http://hdl.handle.net/1721.1/78289 Bonnet, Nicephore, and Nicola Marzari. “First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions.” Physical Review Letters 110.8 (2013). © 2013 American Physical Society en_US http://dx.doi.org/10.1103/PhysRevLett.110.086104 Physical Review Letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Bonnet, Nicephore Marzari, Nicola First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions |
| title | First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions |
| title_full | First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions |
| title_fullStr | First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions |
| title_full_unstemmed | First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions |
| title_short | First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions |
| title_sort | first principles prediction of the equilibrium shape of nanoparticles under realistic electrochemical conditions |
| url | http://hdl.handle.net/1721.1/78289 |
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