First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
The dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2017-01-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379717304874 |
| _version_ | 1811285700430004224 |
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| author | Xiaohua Mo Weiqing Jiang Shilong Cao |
| author_facet | Xiaohua Mo Weiqing Jiang Shilong Cao |
| author_sort | Xiaohua Mo |
| collection | DOAJ |
| description | The dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker bonding interaction among Li, B and H atoms, the formation of Ti–H bond as well as the metal-like/metallic character of LiBH4-Ti systems. Ti is considered to be a good candidate to improve the dehydrogenation properties of LiBH4 in the case of energy cost for H-desorption, but the occupation energy for Ti dopant should be reduced for practical application. Keywords: LiBH4, Ti doping, First-principles calculations, Dehydrogenation |
| first_indexed | 2024-04-13T02:47:57Z |
| format | Article |
| id | doaj.art-a914903d3fbf41bda4014c48e8942d1c |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-13T02:47:57Z |
| publishDate | 2017-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-a914903d3fbf41bda4014c48e8942d1c2022-12-22T03:05:56ZengElsevierResults in Physics2211-37972017-01-01732363242First-principles study on the dehydrogenation characteristics of LiBH4 modified by TiXiaohua Mo0Weiqing Jiang1Shilong Cao2College of Science, Key Lab of Quantum Information and Quantum Optics, Guangxi University for Nationalities, Nanning 530006, ChinaGuangxi Key Laboratory for Relativistic Astrophysics, School of Physical Science & Technology, Guangxi University, Nanning 530004, China; Corresponding author.Guangxi Key Laboratory for Relativistic Astrophysics, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaThe dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker bonding interaction among Li, B and H atoms, the formation of Ti–H bond as well as the metal-like/metallic character of LiBH4-Ti systems. Ti is considered to be a good candidate to improve the dehydrogenation properties of LiBH4 in the case of energy cost for H-desorption, but the occupation energy for Ti dopant should be reduced for practical application. Keywords: LiBH4, Ti doping, First-principles calculations, Dehydrogenationhttp://www.sciencedirect.com/science/article/pii/S2211379717304874 |
| spellingShingle | Xiaohua Mo Weiqing Jiang Shilong Cao First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti Results in Physics |
| title | First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti |
| title_full | First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti |
| title_fullStr | First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti |
| title_full_unstemmed | First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti |
| title_short | First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti |
| title_sort | first principles study on the dehydrogenation characteristics of libh4 modified by ti |
| url | http://www.sciencedirect.com/science/article/pii/S2211379717304874 |
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