Adsorptions of Sodium Ion/Atom on Graphene Quantum Dots for Battery Applications: A DFT Study
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Keywords:
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DFT, Sodium-Ion Batteries, Sodium Adsorption, GQDs, Energy Storage
Abstract
Sodium-ion batteries (SIBs) are emerging as a cost-effective and sustainable alternative to lithium-ion batteries, yet they face challenges such as lower energy density and electrode material instability. This study explores the potential of coronene and circumcoronene-based graphene quantum dots (GQDs) as anode materials for SIBs, focusing on three adsorption areas: central, intermediate, and edge, under two battery conditions: charging and discharging. By addressing these limitations through advanced nanostructuring, we employeddensityfunctional theory (DFT) withtheM06-2X/6-31G+(d)leveloftheorytoconductcomprehensive analyses of sodium adsorption on GQDs. Our findings reveal that both coronene and circumcoronene GQDs preferentially adsorb sodium at the edge areas due to the highest energy adsorption. In discharging conditions, coronene exhibited an adsorption energy of-1.09 kcal/mol, while circumcoronene showed-9.84 kcal/mol. In charging conditions, the adsorption energies were-33.44 kcal/mol for coronene and-37.19 kcal/mol for circumcoronene. Additionally, the energy gap of GQDs was significantly reduced after sodium adsorption, from 5.84 eV to 1.38 eV for coronene and from 4.33 eV to 1.63 eV for circumcoronene. Both GQDs showed theoretical voltages in the range of 1.40 to 1.47 V for coronene and 1.19 to 1.22 V for circumcoronene, respectively. Conclusively, our study recommends circumcoronene as large-sized GQDs as optimal SIB anode materials, offering higher adsorption energy, good conductivity, and reasonable electrochemical performance. This research addresses a theoretical gap by illuminating the impact of Na adsorption on GQDmolecular and electronic structures, aiding in the design of enhanced capacity nano-anodes for SIBs.
References
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Cai, X., Y. Yue, Z. Yi, J. Liu, Y. Sheng, and Y. Lu (2024). Challenges and Industrial Perspectives on the Development of Sodium Ion Batteries. Nano Energy, 129; 110052
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Dave, K. and V. G. Gomes (2019). Carbon Quantum Dot-Based Composites for Energy Storage and Electrocatalysis: Mechanism, Applications and Future Prospects. Nano Energy, 66; 104093
Geetha Sadasivan Nair, R., A. K. Narayanan Nair, and S. Sun (2024). Density Functional Theory Study of Doped Coronene and Circumcoronene as Anode Materials in Lithium-Ion Batteries. Scientific Reports, 14(1); 15220
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Kuamit, T., F. Mulya, S. Kongkaew, and V. Parasuk (2025). Influence of External Electric Field Regulating Hydrogen Adsorption on Graphene Quantum Dots, Graphene Quantum Dots with Defects, and Metal-Ion-Doped Graphene Quantum Dots. Computational and Theoretical Chemistry, 1244; 115050
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Mahmud, M. Z. A. (2023). A Concise Review of Nanoparticles Utilized Energy Storage and Conservation. Journal of Nanomaterials, 2023(1); 5432099
Malček, M., L. Bučinský, F. Teixeira, and M. N. D. S. Cordeiro (2018). Detection of Simple Inorganic and Organic Molecules over Cu-Decorated Circumcoronene: A Combined DFT and QTAIM Study. Physical Chemistry Chemical Physics, 20(23); 16021–16032
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Mulya, F., T. Kuamit, P. Apilardmongkol, and V. Parasuk (2024). DFT Study of Lithium Adsorption on Silicon Quantum Dots for Battery Applications. Physica E: Low-Dimensional Systems and Nanostructures, 164; 116060
Mulya, F. and V. Parasuk (2020). Tetrachloroaluminate Ion on Graphene Quantum Dots: Towards the Design of Cathode for Aluminum-Ion Battery. In Journal of Physics: Conference Series, volume 1463. IOP Publishing, page 012038.
Nayak, P. K., L. Yang, W. Brehm, and P. Adelhelm (2018). From Lithium-Ion to Sodium-Ion Batteries: Advantages, Challenges, and Surprises. Angewandte Chemie International Edition, 57(1); 102–120.
Nejati, K., A. Hosseinian, A. Bekhradnia, E. Vessally, and L. Edjlali (2017). Na-Ion Batteries Based on the Inorganic BN Nanocluster Anodes: DFT Studies. Journal of Molecular Graphics and Modelling, 74; 1–7.
Nithya, C. and S. Gopukumar (2015). Sodium Ion Batteries: A Newer Electrochemical Storage. Wiley Interdisciplinary Reviews: Energy and Environment, 4(3); 253–278.
Ong, W.-J., N. Zheng, and M. Antonietti (2021). Advanced Nanomaterials for Energy Conversion and Storage: Current Status and Future Opportunities. Nanoscale, 13(22); 9904–9907.
Paternò, G. M., Goudappagouda, Q. Chen, G. Lanzani, F. Scotognella, and A. Narita (2021). Large Polycyclic Aromatic Hydrocarbons as Graphene Quantum Dots: From Synthesis to Spectroscopy and Photonics. Advanced Optical Materials, 9(23); 2100508.
Pattarapongdilok, N. and V. Parasuk (2020). Adsorptions of Lithium Ion/Atom and Packing of Li Ions on Graphene Quantum Dots: Application for Li-Ion Battery. Computational and Theoretical Chemistry, 1177; 112779.
Puttaswamy, R., R. K. Pai, and D. Ghosh (2022). Recent Progress in Quantum Dots-Based Nanocomposite Electrodes for Rechargeable Monovalent Metal-Ion and Lithium Metal Batteries. Journal of Materials Chemistry A, 10(2); 508–553.
Saadh, M. J., V. Bravo, E. G. Z. Novay, A. Kumar, S. F. Mahmud, N. A. A. Salman, and Y. Elmasry (2024). A DFT Study on the Application of B, N, and BN-Doped Phagraphene in Na-Ion Batteries. Diamond and Related Materials, 141; 110645.
Sada, K., J. Darga, and A. Manthiram (2023). Challenges and Prospects of Sodium-Ion and Potassium-Ion Batteries for Mass Production. Advanced Energy Materials, 13(39); 2302321.
Santa Daría, A. M., L. González-Sánchez, and S. Gómez (2024). Coronene: A Model for Ultrafast Dynamics in Graphene Nanoflakes and PAHs. Physical Chemistry Chemical Physics, 26(1); 174–184.
Shaker, M., T. Shahalizade, A. Mumtaz, M. H. Saznaghi, S. Javanmardi, M. A. Gaho, and Q. Ge (2023). A Review on the Role of Graphene Quantum Dots and Carbon Quantum Dots in Secondary-Ion Battery Electrodes. FlatChem, 40; 100516.
Shi, B., D. Nachtigallová, A. J. A. Aquino, F. B. C. Machado, and H. Lischka (2019a). Excited States and Excitonic Interactions in Prototypic Polycyclic Aromatic Hydrocarbon Dimers as Models for Graphitic Interactions in Carbon Dots. Physical Chemistry Chemical Physics, 21(18); 9077–9088.
Shi, B., D. Nachtigallová, A. J. A. Aquino, F. B. C. Machado, and H. Lischka (2019b). High-Level Theoretical Benchmark Investigations of the UV-Vis Absorption Spectra of Paradigmatic Polycyclic Aromatic Hydrocarbons as Models for Graphene Quantum Dots. The Journal of Chemical Physics, 150(12); 124302.
Tarascon, J.-M. (2020). Na-Ion versus Li-Ion Batteries: Complementarity Rather Than Competitiveness. Joule, 4(8); 1616–1620.
Wanison, R., W. N. H. Syahputra, N. Kammuang-lue, P. Sakulchangsatjatai, C. Chaichana, V. U. Shankar, and Y. Mona (2024). Engineering Aspects of Sodium-Ion Battery: An Alternative Energy Device for Lithium-Ion Batteries. Journal of Energy Storage, 100; 113497.
Wen, B., J. Xiao, Y. Miao, Z. Zhang, N. Li, M. Liu, and S. Ding (2024). Selenium-Induced Anion Vacancy and Active Site Migration Stimulating Remarkable Sulfide Na-Ion Storage. Journal of Colloid and Interface Science, 675; 980–988.
Xu, S., H. Dong, D. Yang, C. Wu, Y. Yao, X. Rui, and Y. Yu (2023). Promising Cathode Materials for Sodium-Ion Batteries from Lab to Application. ACS Central Science, 9(11); 2012–2035.
Yan, Y., J. Gong, J. Chen, Z. Zeng, W. Huang, K. Pu, and P. Chen (2019). Recent Advances on Graphene Quantum Dots: From Chemistry and Physics to Applications. Advanced Materials, 31(21); 1808283.
Zhao, L., T. Zhang, W. Li, T. Li, L. Zhang, X. Zhang, and Z. Wang (2023). Engineering of Sodium-Ion Batteries: Opportunities and Challenges. Engineering, 24; 172–183.
Zhao, Y. and D. G. Truhlar (2008). The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals. Theoretical Chemistry Accounts, 120; 215–241.
Alonso-Lanza, T., T. Mañanes, and A. Ayuela (2017). Interaction of Cobalt Atoms, Dimers, and Co₄ Clusters with Circumcoronene: A Theoretical Study. The Journal of Physical Chemistry C, 121(34); 18900–18908
Bekeur, C. A. and R. E. Mapasha (2023). Enhancement of Electrochemical Performance of Monolayer SnS₂ for Li/Na-Ion Batteries through a Sulphur Vacancy: A DFT Study. Journal of Solid State Electrochemistry, 27(9); 2445–2456
Budyka, M. F. (2019). Semiempirical Study on the Absorption Spectra of the Coronene-Like Molecular Models of Graphene Quantum Dots. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 207; 1–5
Cai, X., Y. Yue, Z. Yi, J. Liu, Y. Sheng, and Y. Lu (2024). Challenges and Industrial Perspectives on the Development of Sodium Ion Batteries. Nano Energy, 129; 110052
Daryabari, S., S. Mansouri, J. Beheshtian, and M. Karimkhani (2021). A Computational Study on the Novel Defects of Graphene Quantum Dot as a Promising Anode Material for Sodium Ion Battery. Materials Chemistry and Physics, 265; 124484
Dave, K. and V. G. Gomes (2019). Carbon Quantum Dot-Based Composites for Energy Storage and Electrocatalysis: Mechanism, Applications and Future Prospects. Nano Energy, 66; 104093
Geetha Sadasivan Nair, R., A. K. Narayanan Nair, and S. Sun (2024). Density Functional Theory Study of Doped Coronene and Circumcoronene as Anode Materials in Lithium-Ion Batteries. Scientific Reports, 14(1); 15220
Hannan, M. A., A. Q. Al-Shetwi, R. A. Begum, P. J. Ker, S. A. Rahman, M. Mansor, and Z. Y. Dong (2021). Impact Assessment of Battery Energy Storage Systems Towards Achieving Sustainable Development Goals. Journal of Energy Storage, 42; 103040
Hosseinian, A., E. S. Khosroshahi, K. Nejati, E. Edjlali, and E. Vessally (2017). A DFT Study on Graphene, SiC, BN, and AlN Nanosheets as Anodes in Na-Ion Batteries. Journal of Molecular Modeling, 23; 1–7
Hwang, J.-Y., S.-T. Myung, and Y.-K. Sun (2017). Sodium-Ion Batteries: Present and Future. Chemical Society Reviews, 46(12); 3529–3614
Kim, H. (2023). Sodium-Ion Battery: Can It Compete with Li-Ion? ACS Materials Au, 3(6); 571–575
Kuamit, T., F. Mulya, S. Kongkaew, and V. Parasuk (2025). Influence of External Electric Field Regulating Hydrogen Adsorption on Graphene Quantum Dots, Graphene Quantum Dots with Defects, and Metal-Ion-Doped Graphene Quantum Dots. Computational and Theoretical Chemistry, 1244; 115050
Lipparini, F., F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, and N. Rega (2016). Gaussian 16 Rev. C. 01. Wallingford, CT
Liu, Q., J. Sun, K. Gao, N. Chen, X. Sun, D. Ti, and L. Qu (2020). Graphene Quantum Dots for Energy Storage and Conversion: From Fabrication to Applications. Materials Chemistry Frontiers, 4(2); 421–436
Louis, H., B. B. Isang, T. O. Unimuke, T. E. Gber, I. O. Amodu, A. I. Ikeuba, and A. S. Adeyinka (2023). Modeling of Al₁₂N₁₂, Mg₁₂O₁₂, Ca₁₂O₁₂, and C₂₃N Nanostructured as Potential Anode Materials for Sodium-Ion Battery. Journal of Solid State Electrochemistry, 27(1); 47–59
Mahmud, M. Z. A. (2023). A Concise Review of Nanoparticles Utilized Energy Storage and Conservation. Journal of Nanomaterials, 2023(1); 5432099
Malček, M., L. Bučinský, F. Teixeira, and M. N. D. S. Cordeiro (2018). Detection of Simple Inorganic and Organic Molecules over Cu-Decorated Circumcoronene: A Combined DFT and QTAIM Study. Physical Chemistry Chemical Physics, 20(23); 16021–16032
Malček, M. and M. N. D. S. Cordeiro (2018). A DFT and QTAIM Study of the Adsorption of Organic Molecules over the Copper-Doped Coronene and Circumcoronene. Physica E: Low-Dimensional Systems and Nanostructures, 95; 59–70
Mulya, F., T. Kuamit, P. Apilardmongkol, and V. Parasuk (2024). DFT Study of Lithium Adsorption on Silicon Quantum Dots for Battery Applications. Physica E: Low-Dimensional Systems and Nanostructures, 164; 116060
Mulya, F. and V. Parasuk (2020). Tetrachloroaluminate Ion on Graphene Quantum Dots: Towards the Design of Cathode for Aluminum-Ion Battery. In Journal of Physics: Conference Series, volume 1463. IOP Publishing, page 012038.
Nayak, P. K., L. Yang, W. Brehm, and P. Adelhelm (2018). From Lithium-Ion to Sodium-Ion Batteries: Advantages, Challenges, and Surprises. Angewandte Chemie International Edition, 57(1); 102–120.
Nejati, K., A. Hosseinian, A. Bekhradnia, E. Vessally, and L. Edjlali (2017). Na-Ion Batteries Based on the Inorganic BN Nanocluster Anodes: DFT Studies. Journal of Molecular Graphics and Modelling, 74; 1–7.
Nithya, C. and S. Gopukumar (2015). Sodium Ion Batteries: A Newer Electrochemical Storage. Wiley Interdisciplinary Reviews: Energy and Environment, 4(3); 253–278.
Ong, W.-J., N. Zheng, and M. Antonietti (2021). Advanced Nanomaterials for Energy Conversion and Storage: Current Status and Future Opportunities. Nanoscale, 13(22); 9904–9907.
Paternò, G. M., Goudappagouda, Q. Chen, G. Lanzani, F. Scotognella, and A. Narita (2021). Large Polycyclic Aromatic Hydrocarbons as Graphene Quantum Dots: From Synthesis to Spectroscopy and Photonics. Advanced Optical Materials, 9(23); 2100508.
Pattarapongdilok, N. and V. Parasuk (2020). Adsorptions of Lithium Ion/Atom and Packing of Li Ions on Graphene Quantum Dots: Application for Li-Ion Battery. Computational and Theoretical Chemistry, 1177; 112779.
Puttaswamy, R., R. K. Pai, and D. Ghosh (2022). Recent Progress in Quantum Dots-Based Nanocomposite Electrodes for Rechargeable Monovalent Metal-Ion and Lithium Metal Batteries. Journal of Materials Chemistry A, 10(2); 508–553.
Saadh, M. J., V. Bravo, E. G. Z. Novay, A. Kumar, S. F. Mahmud, N. A. A. Salman, and Y. Elmasry (2024). A DFT Study on the Application of B, N, and BN-Doped Phagraphene in Na-Ion Batteries. Diamond and Related Materials, 141; 110645.
Sada, K., J. Darga, and A. Manthiram (2023). Challenges and Prospects of Sodium-Ion and Potassium-Ion Batteries for Mass Production. Advanced Energy Materials, 13(39); 2302321.
Santa Daría, A. M., L. González-Sánchez, and S. Gómez (2024). Coronene: A Model for Ultrafast Dynamics in Graphene Nanoflakes and PAHs. Physical Chemistry Chemical Physics, 26(1); 174–184.
Shaker, M., T. Shahalizade, A. Mumtaz, M. H. Saznaghi, S. Javanmardi, M. A. Gaho, and Q. Ge (2023). A Review on the Role of Graphene Quantum Dots and Carbon Quantum Dots in Secondary-Ion Battery Electrodes. FlatChem, 40; 100516.
Shi, B., D. Nachtigallová, A. J. A. Aquino, F. B. C. Machado, and H. Lischka (2019a). Excited States and Excitonic Interactions in Prototypic Polycyclic Aromatic Hydrocarbon Dimers as Models for Graphitic Interactions in Carbon Dots. Physical Chemistry Chemical Physics, 21(18); 9077–9088.
Shi, B., D. Nachtigallová, A. J. A. Aquino, F. B. C. Machado, and H. Lischka (2019b). High-Level Theoretical Benchmark Investigations of the UV-Vis Absorption Spectra of Paradigmatic Polycyclic Aromatic Hydrocarbons as Models for Graphene Quantum Dots. The Journal of Chemical Physics, 150(12); 124302.
Tarascon, J.-M. (2020). Na-Ion versus Li-Ion Batteries: Complementarity Rather Than Competitiveness. Joule, 4(8); 1616–1620.
Wanison, R., W. N. H. Syahputra, N. Kammuang-lue, P. Sakulchangsatjatai, C. Chaichana, V. U. Shankar, and Y. Mona (2024). Engineering Aspects of Sodium-Ion Battery: An Alternative Energy Device for Lithium-Ion Batteries. Journal of Energy Storage, 100; 113497.
Wen, B., J. Xiao, Y. Miao, Z. Zhang, N. Li, M. Liu, and S. Ding (2024). Selenium-Induced Anion Vacancy and Active Site Migration Stimulating Remarkable Sulfide Na-Ion Storage. Journal of Colloid and Interface Science, 675; 980–988.
Xu, S., H. Dong, D. Yang, C. Wu, Y. Yao, X. Rui, and Y. Yu (2023). Promising Cathode Materials for Sodium-Ion Batteries from Lab to Application. ACS Central Science, 9(11); 2012–2035.
Yan, Y., J. Gong, J. Chen, Z. Zeng, W. Huang, K. Pu, and P. Chen (2019). Recent Advances on Graphene Quantum Dots: From Chemistry and Physics to Applications. Advanced Materials, 31(21); 1808283.
Zhao, L., T. Zhang, W. Li, T. Li, L. Zhang, X. Zhang, and Z. Wang (2023). Engineering of Sodium-Ion Batteries: Opportunities and Challenges. Engineering, 24; 172–183.
Zhao, Y. and D. G. Truhlar (2008). The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals. Theoretical Chemistry Accounts, 120; 215–241.
Authors
Mulya, F., Nugroho, M. A. ., Kuamit, T. ., & Setyawan, D. . (2025). Adsorptions of Sodium Ion/Atom on Graphene Quantum Dots for Battery Applications: A DFT Study. Science and Technology Indonesia, 10(2), 614–621. https://doi.org/10.26554/sti.2025.10.2.614-621
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