Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbon anodes in lithium-ion batteries.

Autor:	Tran TN; Faculty of Fundamental Sciences, Hanoi University of Industry 298 Cau Dien, Bac Tu Liem Hanoi Vietnam., Anh Duy NV; FPT University 600 Nguyen Van Cu, Ninh Kieu Can Tho Vietnam., Hieu NH; Department of Physics Education, Can Tho University 3/2 Street, Ninh Kieu Can Tho Vietnam dmtriet@ctu.edu.vn., Nguyen TA; Faculty of Mechanics, Can Tho University of Technology 256 Nguyen Van Cu Street, Ninh Kieu Can Tho Vietnam., Van NT; Faculty of Chemico-Physical Engineering, Le Quy Don Technical University Ha Noi Vietnam., Bac Phung TV; Center for Environmental Intelligence and College of Engineering & Computer Science, VinUniversity Hanoi Vietnam., Zulueta YA; Departamento de Física, Facultad de Ciencias Naturales y Exactas, Universidad de Oriente Santiago de Cuba CP 90500 Cuba., Nguyen MT; Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam.; Faculty of Applied Technology, School of Technology, Van Lang University Ho Chi Minh City Vietnam., Schall P; Van der Waals-Zeeman Institute, University of Amsterdam Science Park 904 Amsterdam The Netherlands., Dang MT; Department of Physics Education, Can Tho University 3/2 Street, Ninh Kieu Can Tho Vietnam dmtriet@ctu.edu.vn.
Jazyk:	angličtina
Zdroj:	RSC advances [RSC Adv] 2024 Oct 22; Vol. 14 (45), pp. 33524-33535. Date of Electronic Publication: 2024 Oct 22 (Print Publication: 2024).
DOI:	10.1039/d4ra05464d
Abstrakt:	Enhancement of the ionic conductivity and reduction of diffusion barriers of lithium-ion batteries are crucial for improving the performance of the fast-growing energy storage devices. Recently, the fast-charging capability of commercial-like lithium-ion anodes with the smallest modification of the current manufacturing technology has been of great interest. We used first principles methods computations with density functional theory and the climbing image-nudged elastic band method to evaluate the impact of an external electric field on the stability, electronic band gap, ionic conductivity, and lithium-ion diffusion coefficient of penta-graphene nanoribbons upon lithium adsorption. By adsorbing a lithium atom, these semiconductor nanoribbons become metal with a formation energy of -0.22 eV, and an applied electric field perpendicular to the surface of these nanoribbons further stabilizes the structure of these lithium-ion systems. Using the Nernst-Einstein relation, in the absence of an electric field, the ionic conductivity of these penta-graphene nanoribbons amounts to 1.24 × 10 -4 S cm -1 . In the presence of an electric field, this conductivity can reach a maximum value of 8.89 × 10 -2 S cm -1 , emphasizing the promising role of an electric field for supporting fast-charging capability. Our results highlight the role of an external electric field as a novel switch to improve the efficiency of lithium-ion batteries with penta-graphene nanoribbon electrodes and open a new horizon for the use of pentagonal materials as anode materials in the lithium-ion battery industry. Competing Interests: There are no conflicts of interest to declare. (This journal is © The Royal Society of Chemistry.)
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