Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study
Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and adsorption energy values have been calculated on...
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| Format: | Article |
| Language: | English |
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Bursa Technical University
2017-12-01
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| Series: | Journal of Innovative Science and Engineering |
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| Online Access: | http://jise.btu.edu.tr/tr/pub/issue/38671/449372 |
| _version_ | 1797917932564512768 |
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| author | Mehmet Ferdi FELLAH |
| author_facet | Mehmet Ferdi FELLAH |
| author_sort | Mehmet Ferdi FELLAH |
| collection | DOAJ |
| description | Hydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and adsorption energy values have been calculated on a 16T zeolite cluster model and compared with those of Mg exchanged ERI and LTL zeolite structures. Hydrogen adsorption enthalpy value has been computed as -26.2 kJ/ mol. This enthalpy value is meaningfully higher than the hydrogen molecule’s liquefaction enthalpy value. This accordingly specifies that Mg-DFT zeolite structure appears to be an encouraging candidate cryoadsorbent for hydrogen storage. |
| first_indexed | 2024-04-10T13:21:26Z |
| format | Article |
| id | doaj.art-75ddd76c2d0d4a9aa19445dd794ccbfe |
| institution | Directory Open Access Journal |
| issn | 2602-4217 |
| language | English |
| last_indexed | 2024-04-10T13:21:26Z |
| publishDate | 2017-12-01 |
| publisher | Bursa Technical University |
| record_format | Article |
| series | Journal of Innovative Science and Engineering |
| spelling | doaj.art-75ddd76c2d0d4a9aa19445dd794ccbfe2023-02-15T16:12:01ZengBursa Technical UniversityJournal of Innovative Science and Engineering2602-42172017-12-011115Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory StudyMehmet Ferdi FELLAH0https://orcid.org/0000-0001-6314-3365Bursa Technical UniversityHydrogen molecule adsorption has been investigated on additional framework of Mg atom in DFT type zeolite by way of Density Functional Theory. The electronegativity, HOMO and LUMO energies chemical hardness, chemical potential, adsorption enthalpy and adsorption energy values have been calculated on a 16T zeolite cluster model and compared with those of Mg exchanged ERI and LTL zeolite structures. Hydrogen adsorption enthalpy value has been computed as -26.2 kJ/ mol. This enthalpy value is meaningfully higher than the hydrogen molecule’s liquefaction enthalpy value. This accordingly specifies that Mg-DFT zeolite structure appears to be an encouraging candidate cryoadsorbent for hydrogen storage.http://jise.btu.edu.tr/tr/pub/issue/38671/449372hydrogen adsorptiondft zeolitemg atomdft |
| spellingShingle | Mehmet Ferdi FELLAH Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study Journal of Innovative Science and Engineering hydrogen adsorption dft zeolite mg atom dft |
| title | Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study |
| title_full | Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study |
| title_fullStr | Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study |
| title_full_unstemmed | Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study |
| title_short | Hydrogen Adsorption on Mg-DFT Zeolite Cluster: A Density Functional Theory Study |
| title_sort | hydrogen adsorption on mg dft zeolite cluster a density functional theory study |
| topic | hydrogen adsorption dft zeolite mg atom dft |
| url | http://jise.btu.edu.tr/tr/pub/issue/38671/449372 |
| work_keys_str_mv | AT mehmetferdifellah hydrogenadsorptiononmgdftzeoliteclusteradensityfunctionaltheorystudy |