TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study
DFT calculations at B3LYP/6–31 g(d,p) with the D3 version of Grimme’s dispersion are performed to investigate the application of TM-encapsulated Mg12O12 nano-cages (TM = Mn, Fe, and Co) as a hydrogen storage material. The molecular dynamic (MD) calculations are utilized to examine the stability of t...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-04-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722001279 |
| _version_ | 1818673430039363584 |
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| author | H.Y. Ammar Kh.M. Eid H.M. Badran |
| author_facet | H.Y. Ammar Kh.M. Eid H.M. Badran |
| author_sort | H.Y. Ammar |
| collection | DOAJ |
| description | DFT calculations at B3LYP/6–31 g(d,p) with the D3 version of Grimme’s dispersion are performed to investigate the application of TM-encapsulated Mg12O12 nano-cages (TM = Mn, Fe, and Co) as a hydrogen storage material. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. TD-DFT method reveals that the TM-encapsulation converts the Mg12O12 from an ultraviolet into a visible optical active material. The adsorption energy values indicate that the Mn and Fe atoms encapsulation enhances the adsorption of H2 molecules on the Mg12O12 nano-cage. The pristine Mg12O12 and CoMg12O12 do not meet the requirements for hydrogen storage materials, while, the MnMg12O12 and FeMg12O12 obey the requirements. MnMg12O12 and FeMg12O12 can carry up to twelve and nine H2 molecules, respectively. The hydrogen adsorption causes a redshift for the λmax value of the UV–Vis. spectra of the MnMg12O12 and FeMg12O12 nano-cages. The thermodynamic calculations show that the hydrogen storage reaction for MnMg12O12 nano-cage is a spontaneous reaction while for FeMg12O12 nano-cage is not spontaneous. The results suggested that the MnMg12O12 nano-cage may be a promising material for hydrogen storage applications. |
| first_indexed | 2024-12-17T07:55:40Z |
| format | Article |
| id | doaj.art-c02388dc12d84b558233bece539a86a0 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-17T07:55:40Z |
| publishDate | 2022-04-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-c02388dc12d84b558233bece539a86a02022-12-21T21:57:42ZengElsevierResults in Physics2211-37972022-04-0135105349TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical studyH.Y. Ammar0Kh.M. Eid1H.M. Badran2Physics Department, College of Science and Arts, Najran University, Najran, Saudi ArabiaPhysics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt; Department of Physics, College of Science and Arts, Qassim University, Albukayriyah, Saudi ArabiaPhysics Department, College of Science and Arts, Najran University, Najran, Saudi Arabia; Corresponding author.DFT calculations at B3LYP/6–31 g(d,p) with the D3 version of Grimme’s dispersion are performed to investigate the application of TM-encapsulated Mg12O12 nano-cages (TM = Mn, Fe, and Co) as a hydrogen storage material. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. TD-DFT method reveals that the TM-encapsulation converts the Mg12O12 from an ultraviolet into a visible optical active material. The adsorption energy values indicate that the Mn and Fe atoms encapsulation enhances the adsorption of H2 molecules on the Mg12O12 nano-cage. The pristine Mg12O12 and CoMg12O12 do not meet the requirements for hydrogen storage materials, while, the MnMg12O12 and FeMg12O12 obey the requirements. MnMg12O12 and FeMg12O12 can carry up to twelve and nine H2 molecules, respectively. The hydrogen adsorption causes a redshift for the λmax value of the UV–Vis. spectra of the MnMg12O12 and FeMg12O12 nano-cages. The thermodynamic calculations show that the hydrogen storage reaction for MnMg12O12 nano-cage is a spontaneous reaction while for FeMg12O12 nano-cage is not spontaneous. The results suggested that the MnMg12O12 nano-cage may be a promising material for hydrogen storage applications.http://www.sciencedirect.com/science/article/pii/S2211379722001279Magnesium oxideHydrogen storageUV–Vis spectrumTransition metalDFT-D3 and TD-DFT |
| spellingShingle | H.Y. Ammar Kh.M. Eid H.M. Badran TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study Results in Physics Magnesium oxide Hydrogen storage UV–Vis spectrum Transition metal DFT-D3 and TD-DFT |
| title | TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study |
| title_full | TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study |
| title_fullStr | TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study |
| title_full_unstemmed | TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study |
| title_short | TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study |
| title_sort | tm doped mg12o12 nano cages for hydrogen storage applications theoretical study |
| topic | Magnesium oxide Hydrogen storage UV–Vis spectrum Transition metal DFT-D3 and TD-DFT |
| url | http://www.sciencedirect.com/science/article/pii/S2211379722001279 |
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