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Interaction of H(2)O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections
[Image: see text] Platinum is a noble metal that is widely used for the electrocatalytic production of hydrogen, but the surface reactivity of platinum toward water is not yet fully understood, even though the effect of water adsorption on the surface free energy of Pt is important in the interpreta...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2019
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7011760/ https://www.ncbi.nlm.nih.gov/pubmed/32064018 http://dx.doi.org/10.1021/acs.jpcc.9b06136 |
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author | Ungerer, Marietjie J. Santos-Carballal, David Cadi-Essadek, Abdelaziz van Sittert, Cornelia G. C. E. de Leeuw, Nora H. |
author_facet | Ungerer, Marietjie J. Santos-Carballal, David Cadi-Essadek, Abdelaziz van Sittert, Cornelia G. C. E. de Leeuw, Nora H. |
author_sort | Ungerer, Marietjie J. |
collection | PubMed |
description | [Image: see text] Platinum is a noble metal that is widely used for the electrocatalytic production of hydrogen, but the surface reactivity of platinum toward water is not yet fully understood, even though the effect of water adsorption on the surface free energy of Pt is important in the interpretation of the morphology and catalytic properties of this metal. In this study, we have carried out density functional theory calculations with long-range dispersion corrections [DFT-D3-(BJ)] to investigate the interaction of H(2)O with the Pt (001), (011), and (111) surfaces. During the adsorption of a single H(2)O molecule on various Pt surfaces, it was found that the lowest adsorption energy (E(ads)) was obtained for the dissociative adsorption of H(2)O on the (001) surface, followed by the (011) and (111) surfaces. When the surface coverage was increased up to a monolayer, we noted an increase in E(ads)/H(2)O with increasing coverage for the (001) surface, while for the (011) and (111) surfaces, E(ads)/H(2)O decreased. Considering experimental conditions, we observed that the highest coverage was obtained on the (011) surface, followed by the (111) and (001) surfaces. However, with an increase in temperature, the surface coverage decreased on all the surfaces. Total desorption occurred at temperatures higher than 400 K for the (011) and (111) surfaces, but above 850 K for the (001) surface. From the morphology analysis of the Pt nanoparticle, we noted that, when the temperature increased, only the electrocatalytically active (111) surface remained. |
format | Online Article Text |
id | pubmed-7011760 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-70117602020-02-12 Interaction of H(2)O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections Ungerer, Marietjie J. Santos-Carballal, David Cadi-Essadek, Abdelaziz van Sittert, Cornelia G. C. E. de Leeuw, Nora H. J Phys Chem C Nanomater Interfaces [Image: see text] Platinum is a noble metal that is widely used for the electrocatalytic production of hydrogen, but the surface reactivity of platinum toward water is not yet fully understood, even though the effect of water adsorption on the surface free energy of Pt is important in the interpretation of the morphology and catalytic properties of this metal. In this study, we have carried out density functional theory calculations with long-range dispersion corrections [DFT-D3-(BJ)] to investigate the interaction of H(2)O with the Pt (001), (011), and (111) surfaces. During the adsorption of a single H(2)O molecule on various Pt surfaces, it was found that the lowest adsorption energy (E(ads)) was obtained for the dissociative adsorption of H(2)O on the (001) surface, followed by the (011) and (111) surfaces. When the surface coverage was increased up to a monolayer, we noted an increase in E(ads)/H(2)O with increasing coverage for the (001) surface, while for the (011) and (111) surfaces, E(ads)/H(2)O decreased. Considering experimental conditions, we observed that the highest coverage was obtained on the (011) surface, followed by the (111) and (001) surfaces. However, with an increase in temperature, the surface coverage decreased on all the surfaces. Total desorption occurred at temperatures higher than 400 K for the (011) and (111) surfaces, but above 850 K for the (001) surface. From the morphology analysis of the Pt nanoparticle, we noted that, when the temperature increased, only the electrocatalytically active (111) surface remained. American Chemical Society 2019-09-25 2019-11-14 /pmc/articles/PMC7011760/ /pubmed/32064018 http://dx.doi.org/10.1021/acs.jpcc.9b06136 Text en Copyright © 2019 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
spellingShingle | Ungerer, Marietjie J. Santos-Carballal, David Cadi-Essadek, Abdelaziz van Sittert, Cornelia G. C. E. de Leeuw, Nora H. Interaction of H(2)O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections |
title | Interaction of H(2)O with the Platinum Pt
(001), (011), and (111) Surfaces: A Density Functional Theory Study
with Long-Range Dispersion Corrections |
title_full | Interaction of H(2)O with the Platinum Pt
(001), (011), and (111) Surfaces: A Density Functional Theory Study
with Long-Range Dispersion Corrections |
title_fullStr | Interaction of H(2)O with the Platinum Pt
(001), (011), and (111) Surfaces: A Density Functional Theory Study
with Long-Range Dispersion Corrections |
title_full_unstemmed | Interaction of H(2)O with the Platinum Pt
(001), (011), and (111) Surfaces: A Density Functional Theory Study
with Long-Range Dispersion Corrections |
title_short | Interaction of H(2)O with the Platinum Pt
(001), (011), and (111) Surfaces: A Density Functional Theory Study
with Long-Range Dispersion Corrections |
title_sort | interaction of h(2)o with the platinum pt
(001), (011), and (111) surfaces: a density functional theory study
with long-range dispersion corrections |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7011760/ https://www.ncbi.nlm.nih.gov/pubmed/32064018 http://dx.doi.org/10.1021/acs.jpcc.9b06136 |
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