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Boron phosphide nanotubes as anodes for Li batteries
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil..
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Theoretical Physics.ORCID iD: 0000-0003-1231-9994
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil..
2025 (English)In: COMPUTATIONAL CONDENSED MATTER, ISSN 2352-2143, Vol. 42, article id e01004Article in journal (Refereed) Published
Abstract [en]

The increase in the use of alternative energies depends on efficient ways to store the energy generated by intermittent renewable sources such as the sun and wind. Li batteries are among the most used strategies to fulfill this task, but improvements in the efficiency and safety of these Li devices are still required. In this work, the density functional theory was used to study the adequacy of boron phosphide nanotubes as active anodes in Li batteries. Using the (5,5) nanotube as a prototype it is shown that these thermodynamically stable nanotubes can adsorb Li atoms at all of their hollow sites with binding energies around 0.12 eV. For an increasing number of adsorbed Li atoms, a tendency to Li clusterization is observed. Further, the Li adsorption is accompanied by a significant distortion of the nanotube structure, which is seen to be reversible when the nanotube is delithiated. A relatively low activation barrier, 0.19 eV, for Li diffusion on the nanotube surface is determined. Open circuit voltages of approximate to 0.10 V, and theoretical specific capacities of 641 mAh/g are obtained, showing that these nanotubes are promising candidates for anodes in Li batteries

Place, publisher, year, edition, pages
Elsevier, 2025. Vol. 42, article id e01004
Keywords [en]
Boron phosphide, Nanotubes, Li batteries
National Category
Condensed Matter Physics Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-550014DOI: 10.1016/j.cocom.2025.e01004ISI: 001405481800001OAI: oai:DiVA.org:uu-550014DiVA, id: diva2:1937817
Funder
Swedish National Infrastructure for Computing (SNIC)Swedish Research Council, VR-2016-06014Available from: 2025-02-14 Created: 2025-02-14 Last updated: 2025-02-14Bibliographically approved

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Ahuja, Rajeev

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Total: 134 hits
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