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Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries
Assam Univ, Dept Phys, Silchar 788011, India..ORCID iD: 0000-0002-1428-5137
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Indian Inst Technol Ropar, Dept Phys, Rupnagar 140001, Punjab, India..ORCID iD: 0000-0003-1231-9994
Assam Univ, Dept Phys, Silchar 788011, India..
2022 (English)In: ACS Applied Nano Materials, E-ISSN 2574-0970, Vol. 5, no 8, p. 10572-10582Article in journal (Refereed) Published
Abstract [en]

Recently, we have predicted a two-dimensional (2D) material named pentagraphyne (PG-yne); due to its intriguing properties, it is proposed for a wide range of applications. In this work, we have explored the potentiality of PG-yne as an anode material for Li/Na ion batteries using the density functional theory. Its differential adsorption energy suggests that maximal eight Li/Na ions can be accommodated over the PG-yne surface. We have obtained a high theoretical capacitance of 680 mAh g-1 for Li/Na ions adsorbed on PG-yne. The reported theoretical capacitance of PG-yne as an anode material in lithium-ion batteries (LIBs) is moderately higher than that of previously reported 2D anode materials, whereas PG-yne for NIB application has a significantly higher capacitance than that of several previously studied anode materials. Moreover, the low open-circuit voltage along with low diffusion barriers (<= 0.50 eV) and much higher electronic conductivity after the adsorption of Li/Na ions again suggest its applicability as an anode material. Further, the molecular transition rate study also confirms the faster diffusivity of Li/Na ions over the PG-yne surface. The high storage capacity and faster diffusion of Li/Na ions adsorbed on PG-yne are mainly due to the lightweight and unique atomic structure of PG-yne.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2022. Vol. 5, no 8, p. 10572-10582
Keywords [en]
PG-yne, density functional theory, Li/Na-ion intercalation, anode electrode, storage capacity, open-circuit voltage, diffusion barrier
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-494524DOI: 10.1021/acsanm.2c01909ISI: 000834347100001OAI: oai:DiVA.org:uu-494524DiVA, id: diva2:1728596
Available from: 2023-01-18 Created: 2023-01-18 Last updated: 2023-01-18Bibliographically approved

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Ahuja, Rajeev

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