Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface
We study the interaction between benzene, toluene, ethylbenzene and xylene (BTEX) molecules with ZnO(100) surface by means of density functional theory-based calculations. We find that these interactions result in the physical adsorptions of BTEX gases with adsorption distances larger than 2 Å. Thes...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Jenderal Soedirman University
2019-06-01
|
| Series: | Molekul |
| Subjects: | |
| Online Access: | https://ojs.jmolekul.com/ojs/index.php/jm/article/view/501 |
| _version_ | 1819071470872035328 |
|---|---|
| author | Nugraha Nugraha Adhitya Gandaryus Saputro Mohammad Kemal Agusta Fiki Taufik Akbar Aditya Dimas Pramudya |
| author_facet | Nugraha Nugraha Adhitya Gandaryus Saputro Mohammad Kemal Agusta Fiki Taufik Akbar Aditya Dimas Pramudya |
| author_sort | Nugraha Nugraha |
| collection | DOAJ |
| description | We study the interaction between benzene, toluene, ethylbenzene and xylene (BTEX) molecules with ZnO(100) surface by means of density functional theory-based calculations. We find that these interactions result in the physical adsorptions of BTEX gases with adsorption distances larger than 2 Å. These adsorptions are governed by the van der Waals interaction instead of the covalent interaction. We also find that the trend of the strength of BTX adsorptions on ZnO(100) surface is in line with the experimental trend of sensitivity of ZnO material towards BTX gases (benzene < tolune < xylene). We explain this relation by using one of the sensing mechanism within the ionosorption model. By using this relation, we also predict that the response of ZnO towards ethylbenzene will be similar to the response towards toluene since these two molecules have similar adsorption energies on ZnO(100) surface. |
| first_indexed | 2024-12-21T17:22:21Z |
| format | Article |
| id | doaj.art-47a5b0ccc91a40f0a6d61b6fe015d995 |
| institution | Directory Open Access Journal |
| issn | 1907-9761 |
| language | English |
| last_indexed | 2024-12-21T17:22:21Z |
| publishDate | 2019-06-01 |
| publisher | Jenderal Soedirman University |
| record_format | Article |
| series | Molekul |
| spelling | doaj.art-47a5b0ccc91a40f0a6d61b6fe015d9952022-12-21T18:56:07ZengJenderal Soedirman UniversityMolekul1907-97612019-06-01141374710.20884/1.jm.2019.14.1.501268Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) SurfaceNugraha Nugraha0Adhitya Gandaryus Saputro1Mohammad Kemal Agusta2Fiki Taufik Akbar3Aditya Dimas Pramudya4Advanced Functional Materials Research Group, Institut Teknologi BandungAdvanced Functional Materials Research Group, Institut Teknologi BandungAdvanced Functional Materials Research Group, Institut Teknologi BandungTheoretical High Energy Physics and Instrumentations Research Group, Institut Teknologi BandungEcology Research Group, Institut Teknologi BandungWe study the interaction between benzene, toluene, ethylbenzene and xylene (BTEX) molecules with ZnO(100) surface by means of density functional theory-based calculations. We find that these interactions result in the physical adsorptions of BTEX gases with adsorption distances larger than 2 Å. These adsorptions are governed by the van der Waals interaction instead of the covalent interaction. We also find that the trend of the strength of BTX adsorptions on ZnO(100) surface is in line with the experimental trend of sensitivity of ZnO material towards BTX gases (benzene < tolune < xylene). We explain this relation by using one of the sensing mechanism within the ionosorption model. By using this relation, we also predict that the response of ZnO towards ethylbenzene will be similar to the response towards toluene since these two molecules have similar adsorption energies on ZnO(100) surface.https://ojs.jmolekul.com/ojs/index.php/jm/article/view/501adsorptionbenzenetolueneethylbenzenexylenedensity functional theoryZnO(100) surface |
| spellingShingle | Nugraha Nugraha Adhitya Gandaryus Saputro Mohammad Kemal Agusta Fiki Taufik Akbar Aditya Dimas Pramudya Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface Molekul adsorption benzene toluene ethylbenzene xylene density functional theory ZnO(100) surface |
| title | Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface |
| title_full | Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface |
| title_fullStr | Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface |
| title_full_unstemmed | Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface |
| title_short | Density Functional Study on Benzene, Toluene, Ethylbenzene and Xylene Adsorptions on ZnO(100) Surface |
| title_sort | density functional study on benzene toluene ethylbenzene and xylene adsorptions on zno 100 surface |
| topic | adsorption benzene toluene ethylbenzene xylene density functional theory ZnO(100) surface |
| url | https://ojs.jmolekul.com/ojs/index.php/jm/article/view/501 |
| work_keys_str_mv | AT nugrahanugraha densityfunctionalstudyonbenzenetolueneethylbenzeneandxyleneadsorptionsonzno100surface AT adhityagandaryussaputro densityfunctionalstudyonbenzenetolueneethylbenzeneandxyleneadsorptionsonzno100surface AT mohammadkemalagusta densityfunctionalstudyonbenzenetolueneethylbenzeneandxyleneadsorptionsonzno100surface AT fikitaufikakbar densityfunctionalstudyonbenzenetolueneethylbenzeneandxyleneadsorptionsonzno100surface AT adityadimaspramudya densityfunctionalstudyonbenzenetolueneethylbenzeneandxyleneadsorptionsonzno100surface |