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Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na(+), Mg(2+), and Ca(2+)
[Image: see text] Adsorption of the single water molecule on the α-quartz (001) surface with and without the presence of Na(+), Mg(2+) and Ca(2+) was analyzed utilizing the density functional theory method. Our results demonstrate that the optimal adsorption configuration of the single water molecul...
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/PMC6682150/ https://www.ncbi.nlm.nih.gov/pubmed/31460393 http://dx.doi.org/10.1021/acsomega.9b01570 |
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author | Liu, Chunfu Min, Fanfei Liu, Lingyun Chen, Jun |
author_facet | Liu, Chunfu Min, Fanfei Liu, Lingyun Chen, Jun |
author_sort | Liu, Chunfu |
collection | PubMed |
description | [Image: see text] Adsorption of the single water molecule on the α-quartz (001) surface with and without the presence of Na(+), Mg(2+) and Ca(2+) was analyzed utilizing the density functional theory method. Our results demonstrate that the optimal adsorption configuration of the single water molecule on the α-quartz (001) surface lies in the bridge being configured with two formed hydrogen bonds. These were Os–Hw and Hs–Ow (s and w represent, respectively, surface and water molecules), while the main hydrogen bond is Hw–Os. Furthermore, the corresponding adsorption energy was ∼−72.60 kJ/mol. In this study, the presence of metal ions helped to deflect the spatial position of the water molecule, and the distance between Ow and Hs was altered significantly. Furthermore, the charge transfer between the interacting atoms increased in the presence of metal ions, wherein the effects of Ca(2+) and Na(+) proved to be significant compared to Mg(2+). Finally, it emerged that metal ions interacted with the water molecule and were subsequently adsorbed on the α-quartz (001) surface. This occurred due to the electrostatic attraction, consequently impacting the hydration characteristics of the quartz surface. |
format | Online Article Text |
id | pubmed-6682150 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-66821502019-08-27 Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na(+), Mg(2+), and Ca(2+) Liu, Chunfu Min, Fanfei Liu, Lingyun Chen, Jun ACS Omega [Image: see text] Adsorption of the single water molecule on the α-quartz (001) surface with and without the presence of Na(+), Mg(2+) and Ca(2+) was analyzed utilizing the density functional theory method. Our results demonstrate that the optimal adsorption configuration of the single water molecule on the α-quartz (001) surface lies in the bridge being configured with two formed hydrogen bonds. These were Os–Hw and Hs–Ow (s and w represent, respectively, surface and water molecules), while the main hydrogen bond is Hw–Os. Furthermore, the corresponding adsorption energy was ∼−72.60 kJ/mol. In this study, the presence of metal ions helped to deflect the spatial position of the water molecule, and the distance between Ow and Hs was altered significantly. Furthermore, the charge transfer between the interacting atoms increased in the presence of metal ions, wherein the effects of Ca(2+) and Na(+) proved to be significant compared to Mg(2+). Finally, it emerged that metal ions interacted with the water molecule and were subsequently adsorbed on the α-quartz (001) surface. This occurred due to the electrostatic attraction, consequently impacting the hydration characteristics of the quartz surface. American Chemical Society 2019-07-26 /pmc/articles/PMC6682150/ /pubmed/31460393 http://dx.doi.org/10.1021/acsomega.9b01570 Text en Copyright © 2019 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Liu, Chunfu Min, Fanfei Liu, Lingyun Chen, Jun Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na(+), Mg(2+), and Ca(2+) |
title | Density Functional Theory Study of Water Molecule Adsorption on the
α-Quartz (001) Surface with and without the Presence
of Na(+), Mg(2+), and Ca(2+) |
title_full | Density Functional Theory Study of Water Molecule Adsorption on the
α-Quartz (001) Surface with and without the Presence
of Na(+), Mg(2+), and Ca(2+) |
title_fullStr | Density Functional Theory Study of Water Molecule Adsorption on the
α-Quartz (001) Surface with and without the Presence
of Na(+), Mg(2+), and Ca(2+) |
title_full_unstemmed | Density Functional Theory Study of Water Molecule Adsorption on the
α-Quartz (001) Surface with and without the Presence
of Na(+), Mg(2+), and Ca(2+) |
title_short | Density Functional Theory Study of Water Molecule Adsorption on the
α-Quartz (001) Surface with and without the Presence
of Na(+), Mg(2+), and Ca(2+) |
title_sort | density functional theory study of water molecule adsorption on the
α-quartz (001) surface with and without the presence
of na(+), mg(2+), and ca(2+) |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6682150/ https://www.ncbi.nlm.nih.gov/pubmed/31460393 http://dx.doi.org/10.1021/acsomega.9b01570 |
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