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First principles insights into triboelectrification during solid-solid contact: The curious case of 2D MXenes and aluminum
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Machine Elements. Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-4526-4144
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad, 38040, Pakistan.ORCID iD: 0000-0002-8318-214X
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0003-3455-2877
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Machine Elements.ORCID iD: 0000-0001-6085-7880
2024 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 129, no Part B, article id 110096Article in journal (Refereed) Published
Abstract [en]

Recently, triboelectric nanogenerators (TENGs) have been widely used for energy harvesting and self-powered sensing due to their significant and unique advantages. However, the intrinsic mechanisms that contribute to tribo-electricification (TE) between two materials remain as a subject of rigorous debate. In addition to predicting the qualitative charge transfer in solid-solid contacts based on the difference in the work functions of the two moieties constituting the interface, we argue that it is essential to obtain atomic-level, first principles, insights into the bonding properties, quantitative charge transfer, and the possible presence of a electrostatic potential barrier at the interface to fully understand the TE mechanism of a system. We have utilized dispersion-corrected density functional theory (DFT) calculations in this study to systematically investigate the TE potential of bare surface Ti3C2 and Ti3N2 2D MXene monolayers and their surface functionalized modifications Ti3C2R2 and Ti3N2R2 (where R = -O, -OH, or -F) in contact with Al(111). For these heterostructures, we have analyzed the adhesive energy of the interfaces, the nature of interaction through the electron localization function (ELF), and the charge distribution, which have revealed distinct characteristics of MXene/Al contacts for these monolayer/metal interfaces at their equilibrium distance and the changes in their properties under uniaxial pressure. Among all the metallic 2D MXene variants investigated in this study, we have determined that Ti3C2F2/Al and Ti3N2F2/Al interfaces show exceptional potential for TE.

Place, publisher, year, edition, pages
Elsevier, 2024. Vol. 129, no Part B, article id 110096
Keywords [en]
Charge transfer, Electron Localization Function, First-principles calculations, MXene, Nanogenerator, Triboelectrification
National Category
Condensed Matter Physics Materials Chemistry
Research subject
Applied Physics; Machine Elements
Identifiers
URN: urn:nbn:se:ltu:diva-108608DOI: 10.1016/j.nanoen.2024.110096ISI: 001292539200001Scopus ID: 2-s2.0-85200742756OAI: oai:DiVA.org:ltu-108608DiVA, id: diva2:1890095
Note

Validerad;2024;Nivå 2;2024-09-11 (joosat);

Funder: Kempestiftelserna (JCK-2007); Swedish Research Council (2019-04941, 2023-04962 and 2023-03894); Knut and Alice Wallenberg Foundation;

Full text license: CC BY 4.0;

A correction is available for this publication, please see: Abbas, G., Alay-e-Abbas, S. M., Larsson, J. A., et al. Corrigendum to “First principles insights into triboelectrification during solid-solid contact: The curious case of 2D MXenes and aluminum”. Nano Energy 130 (2024). https://doi.org/10.1016/j.nanoen.2024.110137

Available from: 2024-08-19 Created: 2024-08-19 Last updated: 2024-11-20Bibliographically approved

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Abbas, GhulamAlay-e-Abbas, Syed MuhammadLarsson, J. AndreasShi, Yijun

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