Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium
A highly symmetrical core–shell Ih B12@Mg20C12 structure containing icosahedral B12 motif has been proposed in the framework of density functional theory. The core–shell B12@Mg20C12 structure has good kinetic and thermodynamic stability, which is verified by vibrational frequency analysis and molecu...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-05-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723001833 |
| _version_ | 1827976714742923264 |
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| author | Yi-Sha Chen Jing-Jing Guo Peng-Bo Liu Hui-Yan Zhao Jing Wang Ying Liu |
| author_facet | Yi-Sha Chen Jing-Jing Guo Peng-Bo Liu Hui-Yan Zhao Jing Wang Ying Liu |
| author_sort | Yi-Sha Chen |
| collection | DOAJ |
| description | A highly symmetrical core–shell Ih B12@Mg20C12 structure containing icosahedral B12 motif has been proposed in the framework of density functional theory. The core–shell B12@Mg20C12 structure has good kinetic and thermodynamic stability, which is verified by vibrational frequency analysis and molecular dynamics simulations, respectively. The analysis of the electronic structure shows that multiple atoms are connected into a whole by multi-center two-electron σ bonds, which is also the fundamental reason for the structure stability. Raman and photoelectron spectroscopy are simulated theoretically to provide characterizations for future experiments. The core–shell B12@Mg20C12 structure is a potential hydrogen storage material, which can absorb about 72 H2 molecules with a hydrogen capacity as high as 16.0 wt%. |
| first_indexed | 2024-04-09T20:39:57Z |
| format | Article |
| id | doaj.art-413b96d545504b4d9f3ff3aacf415040 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-09T20:39:57Z |
| publishDate | 2023-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-413b96d545504b4d9f3ff3aacf4150402023-03-30T04:26:25ZengElsevierResults in Physics2211-37972023-05-0148106390Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage mediumYi-Sha Chen0Jing-Jing Guo1Peng-Bo Liu2Hui-Yan Zhao3Jing Wang4Ying Liu5Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, ChinaDepartment of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, ChinaDepartment of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, ChinaDepartment of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China; Corresponding authors at: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China & National Key Laboratory for Materials Simulation and Design, Beijing 100083, China.Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, ChinaDepartment of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China; National Key Laboratory for Materials Simulation and Design, Beijing 100083, China; Corresponding authors at: Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China & National Key Laboratory for Materials Simulation and Design, Beijing 100083, China.A highly symmetrical core–shell Ih B12@Mg20C12 structure containing icosahedral B12 motif has been proposed in the framework of density functional theory. The core–shell B12@Mg20C12 structure has good kinetic and thermodynamic stability, which is verified by vibrational frequency analysis and molecular dynamics simulations, respectively. The analysis of the electronic structure shows that multiple atoms are connected into a whole by multi-center two-electron σ bonds, which is also the fundamental reason for the structure stability. Raman and photoelectron spectroscopy are simulated theoretically to provide characterizations for future experiments. The core–shell B12@Mg20C12 structure is a potential hydrogen storage material, which can absorb about 72 H2 molecules with a hydrogen capacity as high as 16.0 wt%.http://www.sciencedirect.com/science/article/pii/S2211379723001833Hydrogen storageCore-shell structureDensity functional theory calculation |
| spellingShingle | Yi-Sha Chen Jing-Jing Guo Peng-Bo Liu Hui-Yan Zhao Jing Wang Ying Liu Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium Results in Physics Hydrogen storage Core-shell structure Density functional theory calculation |
| title | Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium |
| title_full | Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium |
| title_fullStr | Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium |
| title_full_unstemmed | Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium |
| title_short | Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium |
| title_sort | highly symmetrical b12 mg20c12 with icosahedral b12 motif a potential hydrogen storage medium |
| topic | Hydrogen storage Core-shell structure Density functional theory calculation |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723001833 |
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