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DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface
From the macroscopic point of view, the hydrophilicity of symbiotic carbon pyrite is weakened overall compared to that of pure pyrite. It is very important to explain the impact of elemental carbon accreted on a pyrite surface on the surface’s hydrophobicity from the perspective of quantum chemistry...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6803958/ https://www.ncbi.nlm.nih.gov/pubmed/31574908 http://dx.doi.org/10.3390/molecules24193534 |
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author | Xi, Peng Wang, Donghui Liu, Wenli Shi, Changsheng |
author_facet | Xi, Peng Wang, Donghui Liu, Wenli Shi, Changsheng |
author_sort | Xi, Peng |
collection | PubMed |
description | From the macroscopic point of view, the hydrophilicity of symbiotic carbon pyrite is weakened overall compared to that of pure pyrite. It is very important to explain the impact of elemental carbon accreted on a pyrite surface on the surface’s hydrophobicity from the perspective of quantum chemistry. To study the influence of adsorbed carbon atoms on the hydrophilicity of a coal pyrite surface versus a pyrite surface, the adsorption of a single water molecule at an adjacent Fe site of a one-carbon-atom-covered pyrite surface and a carbon atom monolayer were simulated and calculated with the first-principles method of density functional theory (DFT). The water molecules can be stably adsorbed at the adjacent Fe site of the carbon-atom-covered pyrite surface. The hybridization of the O 2p (H2O) and Fe 3d (pyrite surface) orbitals was the main interaction between the water molecule and the pyrite surface, forming a strong Fe–O covalent bond. The water molecule only slightly adsorbs above a C atom on the carbon-atom-covered pyrite and the carbon atom monolayer surfaces. The valence bond between the water molecule and the pyrite surface changed from an Fe–O bond to an Fe–C–O bond, in which the C–O bond is very weak, resulting in a weaker interaction between water and the surface. |
format | Online Article Text |
id | pubmed-6803958 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-68039582019-11-18 DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface Xi, Peng Wang, Donghui Liu, Wenli Shi, Changsheng Molecules Article From the macroscopic point of view, the hydrophilicity of symbiotic carbon pyrite is weakened overall compared to that of pure pyrite. It is very important to explain the impact of elemental carbon accreted on a pyrite surface on the surface’s hydrophobicity from the perspective of quantum chemistry. To study the influence of adsorbed carbon atoms on the hydrophilicity of a coal pyrite surface versus a pyrite surface, the adsorption of a single water molecule at an adjacent Fe site of a one-carbon-atom-covered pyrite surface and a carbon atom monolayer were simulated and calculated with the first-principles method of density functional theory (DFT). The water molecules can be stably adsorbed at the adjacent Fe site of the carbon-atom-covered pyrite surface. The hybridization of the O 2p (H2O) and Fe 3d (pyrite surface) orbitals was the main interaction between the water molecule and the pyrite surface, forming a strong Fe–O covalent bond. The water molecule only slightly adsorbs above a C atom on the carbon-atom-covered pyrite and the carbon atom monolayer surfaces. The valence bond between the water molecule and the pyrite surface changed from an Fe–O bond to an Fe–C–O bond, in which the C–O bond is very weak, resulting in a weaker interaction between water and the surface. MDPI 2019-09-30 /pmc/articles/PMC6803958/ /pubmed/31574908 http://dx.doi.org/10.3390/molecules24193534 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Xi, Peng Wang, Donghui Liu, Wenli Shi, Changsheng DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface |
title | DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface |
title_full | DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface |
title_fullStr | DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface |
title_full_unstemmed | DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface |
title_short | DFT Study into the Influence of Carbon Material on the Hydrophobicity of a Coal Pyrite Surface |
title_sort | dft study into the influence of carbon material on the hydrophobicity of a coal pyrite surface |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6803958/ https://www.ncbi.nlm.nih.gov/pubmed/31574908 http://dx.doi.org/10.3390/molecules24193534 |
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