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Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance?
The density functional theory method was performed to study the electronic structures of planar (pGN), corrugated (cGN) graphitic carbon nitride and their interactions with titanium dioxide cluster (TiO(2))(7). The transfer of photoinduced electrons was analyzed and electronic excitations were calcu...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9030072/ https://www.ncbi.nlm.nih.gov/pubmed/35479150 http://dx.doi.org/10.1039/d1ra01237a |
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author | Ha, Nguyen Thi Thu Be, Pham Thi Lan, Phung Thi Mo, Nguyen Thi Cam, Le Minh Ha, Nguyen Ngoc |
author_facet | Ha, Nguyen Thi Thu Be, Pham Thi Lan, Phung Thi Mo, Nguyen Thi Cam, Le Minh Ha, Nguyen Ngoc |
author_sort | Ha, Nguyen Thi Thu |
collection | PubMed |
description | The density functional theory method was performed to study the electronic structures of planar (pGN), corrugated (cGN) graphitic carbon nitride and their interactions with titanium dioxide cluster (TiO(2))(7). The transfer of photoinduced electrons was analyzed and electronic excitations were calculated. The obtained results show that cGN is thermodynamically more stable than pGN. cGN chemically interacts with titanium dioxide clusters, while the interaction between pGN and the cluster is assigned to physical nature. The combination of cGN and pGN with (TiO(2))(7) reduces the energy of the first excited states compared to that of the pure substances. The photocatalytic activities were estimated based on hypotheses on the location of the reduction and oxidation sites, the distance between the photoinduced holes and electrons and the electron density of molecular orbitals involved in the excitation. cGN/TiO(2) is predicted to have a higher photocatalytic activity than pGN/TiO(2). |
format | Online Article Text |
id | pubmed-9030072 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90300722022-04-26 Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? Ha, Nguyen Thi Thu Be, Pham Thi Lan, Phung Thi Mo, Nguyen Thi Cam, Le Minh Ha, Nguyen Ngoc RSC Adv Chemistry The density functional theory method was performed to study the electronic structures of planar (pGN), corrugated (cGN) graphitic carbon nitride and their interactions with titanium dioxide cluster (TiO(2))(7). The transfer of photoinduced electrons was analyzed and electronic excitations were calculated. The obtained results show that cGN is thermodynamically more stable than pGN. cGN chemically interacts with titanium dioxide clusters, while the interaction between pGN and the cluster is assigned to physical nature. The combination of cGN and pGN with (TiO(2))(7) reduces the energy of the first excited states compared to that of the pure substances. The photocatalytic activities were estimated based on hypotheses on the location of the reduction and oxidation sites, the distance between the photoinduced holes and electrons and the electron density of molecular orbitals involved in the excitation. cGN/TiO(2) is predicted to have a higher photocatalytic activity than pGN/TiO(2). The Royal Society of Chemistry 2021-05-05 /pmc/articles/PMC9030072/ /pubmed/35479150 http://dx.doi.org/10.1039/d1ra01237a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Ha, Nguyen Thi Thu Be, Pham Thi Lan, Phung Thi Mo, Nguyen Thi Cam, Le Minh Ha, Nguyen Ngoc Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
title | Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
title_full | Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
title_fullStr | Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
title_full_unstemmed | Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
title_short | Whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
title_sort | whether planar or corrugated graphitic carbon nitride combined with titanium dioxide exhibits better photocatalytic performance? |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9030072/ https://www.ncbi.nlm.nih.gov/pubmed/35479150 http://dx.doi.org/10.1039/d1ra01237a |
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