Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework
In this study, energy and chemical interaction of ZnO and CdS surfaces interfaced with metal-organic framework (MOF), to improve their properties, have been investigated using density functional theory (DFT). Results show that reformation of structures by hybridation with MOF can increase their stab...
| Main Authors: | , , |
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| Format: | Article |
| Language: | fas |
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Isfahan University of Technology
2016-03-01
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| Series: | Journal of Advanced Materials in Engineering |
| Subjects: | |
| Online Access: | http://jame.iut.ac.ir/article-1-754-en.html |
| _version_ | 1818725552942481408 |
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| author | M. Dehestani L. Zeidabadinejad S. Pourestarabadi |
| author_facet | M. Dehestani L. Zeidabadinejad S. Pourestarabadi |
| author_sort | M. Dehestani |
| collection | DOAJ |
| description | In this study, energy and chemical interaction of ZnO and CdS surfaces interfaced with metal-organic framework (MOF), to improve their properties, have been investigated using density functional theory (DFT). Results show that reformation of structures by hybridation with MOF can increase their stability and improve their properties. Comparison of ZnO and CdS structures predict that deposition of MOF on ZnO substrate can be more effective. |
| first_indexed | 2024-12-17T21:44:08Z |
| format | Article |
| id | doaj.art-9a955082c3b04de4bc70151a0e3e4cfe |
| institution | Directory Open Access Journal |
| issn | 2251-600X 2423-5733 |
| language | fas |
| last_indexed | 2024-12-17T21:44:08Z |
| publishDate | 2016-03-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Journal of Advanced Materials in Engineering |
| spelling | doaj.art-9a955082c3b04de4bc70151a0e3e4cfe2022-12-21T21:31:31ZfasIsfahan University of TechnologyJournal of Advanced Materials in Engineering2251-600X2423-57332016-03-01344107113Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic FrameworkM. Dehestani0L. Zeidabadinejad1S. Pourestarabadi2 Department of Chemistry, Faculty of Science, Shahid Bahonar University, Kerman, Iran Department of Chemistry, Faculty of Science, Shahid Bahonar University, Kerman, Iran Department of Chemistry, Faculty of Science, Shahid Bahonar University, Kerman, Iran In this study, energy and chemical interaction of ZnO and CdS surfaces interfaced with metal-organic framework (MOF), to improve their properties, have been investigated using density functional theory (DFT). Results show that reformation of structures by hybridation with MOF can increase their stability and improve their properties. Comparison of ZnO and CdS structures predict that deposition of MOF on ZnO substrate can be more effective.http://jame.iut.ac.ir/article-1-754-en.htmlznocdsmetal-organic framework (mof)hybrid structuredft |
| spellingShingle | M. Dehestani L. Zeidabadinejad S. Pourestarabadi Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework Journal of Advanced Materials in Engineering zno cds metal-organic framework (mof) hybrid structure dft |
| title | Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework |
| title_full | Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework |
| title_fullStr | Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework |
| title_full_unstemmed | Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework |
| title_short | Density Functional Theory Calculation on Improving the Photocatalytic Properties of Zinc Oxide and Cadmium Sulfide by Hybridization with Metal-Organic Framework |
| title_sort | density functional theory calculation on improving the photocatalytic properties of zinc oxide and cadmium sulfide by hybridization with metal organic framework |
| topic | zno cds metal-organic framework (mof) hybrid structure dft |
| url | http://jame.iut.ac.ir/article-1-754-en.html |
| work_keys_str_mv | AT mdehestani densityfunctionaltheorycalculationonimprovingthephotocatalyticpropertiesofzincoxideandcadmiumsulfidebyhybridizationwithmetalorganicframework AT lzeidabadinejad densityfunctionaltheorycalculationonimprovingthephotocatalyticpropertiesofzincoxideandcadmiumsulfidebyhybridizationwithmetalorganicframework AT spourestarabadi densityfunctionaltheorycalculationonimprovingthephotocatalyticpropertiesofzincoxideandcadmiumsulfidebyhybridizationwithmetalorganicframework |