First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides
The perovskite-type hydride compounds are potential candidate materials in the field of hydrogen storage. This paper presents a systematical study of XTiH3 (X = K, Rb, Cs) using density functional theory. The analysis of formation energy, elastic properties and phonon dispersion curves indicate that...
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| Vydáno v: | International journal of hydrogen energy Ročník 50; s. 114 - 122 |
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| Hlavní autoři: | , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
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Elsevier Ltd
02.01.2024
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| Témata: | |
| ISSN: | 0360-3199, 1879-3487 |
| On-line přístup: | Získat plný text |
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| Abstract | The perovskite-type hydride compounds are potential candidate materials in the field of hydrogen storage. This paper presents a systematical study of XTiH3 (X = K, Rb, Cs) using density functional theory. The analysis of formation energy, elastic properties and phonon dispersion curves indicate that all the studied materials are thermodynamically, mechanically and dynamically stable. By analyzing the B/G ratio, it is determined that these compounds are brittle materials. The electronic properties reveal that the XTiH3 compounds exhibit semi-metallic characteristics. The charge transfer characteristics of these compounds were analyzed using Bader partial charges. Moreover, the thermodynamic characteristics of these compounds were investigated and the dependence of their free energy, entropy and heat capacity on the temperature were analyzed. Finally, the gravimetric hydrogen storage capacities of KTiH3, RbTiH3 and CsTiH3 were calculated to be 3.36, 2.22 and 1.65 wt%, respectively. The hydrogen desorption temperatures of KTiH3, RbTiH3 and CsTiH3 were found to be 209 K, 161 K and 107 K, respectively. To our knowledge, this study represents the very first investigation of XTiH3 compounds and offers valuable references to this hydrogen storage material.
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•XTiH3 (X = K, Rb, Cs) perovskite have been investigated using first-principles.•XTiH3 perovskite exhibit thermodynamic, mechanical and dynamical stability.•The gravimetric hydrogen storage capacity is found to be 3.36 wt% for KTiH3. |
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| AbstractList | The perovskite-type hydride compounds are potential candidate materials in the field of hydrogen storage. This paper presents a systematical study of XTiH3 (X = K, Rb, Cs) using density functional theory. The analysis of formation energy, elastic properties and phonon dispersion curves indicate that all the studied materials are thermodynamically, mechanically and dynamically stable. By analyzing the B/G ratio, it is determined that these compounds are brittle materials. The electronic properties reveal that the XTiH3 compounds exhibit semi-metallic characteristics. The charge transfer characteristics of these compounds were analyzed using Bader partial charges. Moreover, the thermodynamic characteristics of these compounds were investigated and the dependence of their free energy, entropy and heat capacity on the temperature were analyzed. Finally, the gravimetric hydrogen storage capacities of KTiH3, RbTiH3 and CsTiH3 were calculated to be 3.36, 2.22 and 1.65 wt%, respectively. The hydrogen desorption temperatures of KTiH3, RbTiH3 and CsTiH3 were found to be 209 K, 161 K and 107 K, respectively. To our knowledge, this study represents the very first investigation of XTiH3 compounds and offers valuable references to this hydrogen storage material.
[Display omitted]
•XTiH3 (X = K, Rb, Cs) perovskite have been investigated using first-principles.•XTiH3 perovskite exhibit thermodynamic, mechanical and dynamical stability.•The gravimetric hydrogen storage capacity is found to be 3.36 wt% for KTiH3. |
| Author | Chen, Shanjun Li, Song Xu, Nanlin Chen, Yan Zhang, Weibin |
| Author_xml | – sequence: 1 givenname: Nanlin surname: Xu fullname: Xu, Nanlin organization: School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China – sequence: 2 givenname: Yan surname: Chen fullname: Chen, Yan email: chenyan@yangtzeu.edu.cn organization: School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China – sequence: 3 givenname: Shanjun orcidid: 0000-0003-2745-3408 surname: Chen fullname: Chen, Shanjun email: csj@yangtzeu.edu.cn organization: School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China – sequence: 4 givenname: Song surname: Li fullname: Li, Song organization: School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China – sequence: 5 givenname: Weibin surname: Zhang fullname: Zhang, Weibin organization: College of Physics and Electronics Information, Yunnan Key Laboratory of Opto-Electronic Information Technology, Key Laboratory of Advanced Technique & Preparation for Renewable Energy Materials-Ministry of Education, Yunnan Normal University, Kunming, 650500, China |
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| Snippet | The perovskite-type hydride compounds are potential candidate materials in the field of hydrogen storage. This paper presents a systematical study of XTiH3... |
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| SubjectTerms | Dynamical stability Electronic properties Hydrogen storage Mechanical Perovskite-type hydrides |
| Title | First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides |
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