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Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces
[Image: see text] A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfac...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2017
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5438193/ https://www.ncbi.nlm.nih.gov/pubmed/28539988 http://dx.doi.org/10.1021/acs.jpcc.6b13010 |
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author | Gupta, S. S. van Huis, M. A. |
author_facet | Gupta, S. S. van Huis, M. A. |
author_sort | Gupta, S. S. |
collection | PubMed |
description | [Image: see text] A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relatively stable due to constraints posed by the (101̅0) surface geometry. At this particular magnetic defect site, we found a very strong interaction with the H(2)O molecule leading to a case of chemisorption, where the local spin polarization vanishes concurrently. At the same defect site, adsorption of an O(2) molecule was also simulated, and the results were found to be consistent with experimental electron paramagnetic resonance findings for powdered CdS. The anion vacancies on these surfaces were always found to be nonmagnetic and did not affect the water adsorption at these surfaces. |
format | Online Article Text |
id | pubmed-5438193 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-54381932017-05-22 Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces Gupta, S. S. van Huis, M. A. J Phys Chem C Nanomater Interfaces [Image: see text] A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relatively stable due to constraints posed by the (101̅0) surface geometry. At this particular magnetic defect site, we found a very strong interaction with the H(2)O molecule leading to a case of chemisorption, where the local spin polarization vanishes concurrently. At the same defect site, adsorption of an O(2) molecule was also simulated, and the results were found to be consistent with experimental electron paramagnetic resonance findings for powdered CdS. The anion vacancies on these surfaces were always found to be nonmagnetic and did not affect the water adsorption at these surfaces. American Chemical Society 2017-04-20 2017-05-11 /pmc/articles/PMC5438193/ /pubmed/28539988 http://dx.doi.org/10.1021/acs.jpcc.6b13010 Text en Copyright © 2017 American Chemical Society This is an open access article published under a Creative Commons Non-Commercial No Derivative Works (CC-BY-NC-ND) Attribution License (http://pubs.acs.org/page/policy/authorchoice_ccbyncnd_termsofuse.html) , which permits copying and redistribution of the article, and creation of adaptations, all for non-commercial purposes. |
spellingShingle | Gupta, S. S. van Huis, M. A. Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces |
title | Adsorption Study of a Water Molecule on Vacancy-Defected
Nonpolar CdS Surfaces |
title_full | Adsorption Study of a Water Molecule on Vacancy-Defected
Nonpolar CdS Surfaces |
title_fullStr | Adsorption Study of a Water Molecule on Vacancy-Defected
Nonpolar CdS Surfaces |
title_full_unstemmed | Adsorption Study of a Water Molecule on Vacancy-Defected
Nonpolar CdS Surfaces |
title_short | Adsorption Study of a Water Molecule on Vacancy-Defected
Nonpolar CdS Surfaces |
title_sort | adsorption study of a water molecule on vacancy-defected
nonpolar cds surfaces |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5438193/ https://www.ncbi.nlm.nih.gov/pubmed/28539988 http://dx.doi.org/10.1021/acs.jpcc.6b13010 |
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