Academic Journal
Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles
| العنوان: | Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles |
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| المؤلفون: | Lebon, Alexandre, Calvez, Baptiste, Torres Cabrera, María Begoña, Gallego del Hoyo, Luis Javier, Vega Hierro, Andrés |
| بيانات النشر: | Elsevier |
| سنة النشر: | 2024 |
| المجموعة: | UVaDOC - Repositorio Documental de la Universidad de Valladolid |
| الوصف: | By combining density-functional theory and a quantum-thermodynamic model, we compute the usable hydrogen storage capacities of slit pores formed by two Li-decorated layers of the strongly anisotropic Pmmn8 borophene sheet. Our results show the important role played by the rotational degree of freedom of the hydrogen molecule in determining the confining potential within the slit pores and their hydrogen storage capacities. A remarkable finding is that for small pore widths of around 6 Å, the usable volumetric capacity of these borophene-based adsorbents at room temperature reaches the target stipulated by the U.S. Department of Energy for a quite low loading pressure of about 6 MPa when the depletion pressure is set to 0.1 MPa, which could be very useful for practical applications. Our results also show that a good usable gravimetric capacity can be reached only when the pore widths are of at least 30 Å, and operating at very large loading pressures of at least 60 MPa and temperatures lower than 100 K. ; This research was financed by the Spanish MICINN (Grant PGC2018-093745-B-I00), the Junta de Castilla y Le´on (Project No. VA124G18), the University of Valladolid, Spain, and the Xunta de Galicia (GRC ED431C 2020/10) |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| Relation: | https://doi.org/10.1016/j.est.2024.112172; Journal of Energy Storage 92, 112172-1-9 (2024); https://uvadoc.uva.es/handle/10324/67887 |
| DOI: | 10.1016/j.est.2024.112172 |
| الاتاحة: | https://uvadoc.uva.es/handle/10324/67887 https://doi.org/10.1016/j.est.2024.112172 |
| Rights: | info:eu-repo/semantics/embargoedAccess ; Elsevier |
| رقم الانضمام: | edsbas.C48A0D44 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1016/j.est.2024.112172 |
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