Quantum Chemical Investigation of Nanomaterials for Energy Storage Applications.
DOI:
https://doi.org/10.64882/ijrt.v14.i2.1385Keywords:
Quantum Chemistry, Density Functional Theory, Nanomaterials, Energy Storage, Supercapacitors, Lithium-Ion Batteries, MXenes, Graphene.Abstract
The increasing global demand for sustainable energy systems has accelerated research into advanced energy storage technologies capable of delivering high energy density, enhanced cycling stability, and rapid charge-discharge capabilities. Nanomaterials have emerged as promising candidates for next-generation energy storage devices due to their unique structural, electronic, and physicochemical properties. Quantum chemical methods, particularly Density Functional Theory (DFT), provide a powerful computational framework for investigating atomic-scale interactions, charge transfer mechanisms, electronic structures, and ion adsorption behaviors in nanomaterials. This study presents a comprehensive quantum chemical investigation of various nanomaterials, including graphene, carbon nanotubes (CNTs), transition metal oxides, MXenes, and metal-organic frameworks (MOFs), for energy storage applications. Computational analyses were conducted to evaluate adsorption energies, frontier molecular orbitals, density of states, charge distribution, and electrochemical performance indicators. Results indicate that surface-engineered nanomaterials exhibit superior electron transport characteristics and enhanced ion storage capabilities. The findings demonstrate the critical role of quantum chemical modeling in designing high-performance electrode materials for batteries and supercapacitors. The study contributes to the development of efficient, sustainable, and economically viable energy storage technologies by providing insights into structure-property relationships at the molecular level.
References
Anasori, B., Lukatskaya, M. R., & Gogotsi, Y. (2017). 2D metal carbides and nitrides (MXenes) for energy storage. Nature Reviews Materials, 2(2), 16098.
Novoselov, K. S., Geim, A. K., Morozov, S. V., et al. (2004). Electric field effect in atomically thin carbon films. Nature, 306(5696), 666–669.
Geim, A. K., & Novoselov, K. S. (2007). The rise of graphene. Nature Materials, 6(3), 183–191.
Dai, H. (2002). Carbon nanotubes: Opportunities and challenges. Surface Science, 500(1–3), 218–241.
Iijima, S. (1991). Helical microtubules of graphitic carbon. Nature, 354(6348), 56–58.
Naguib, M., Kurtoglu, M., Presser, V., et al. (2011). Two-dimensional nanocrystals produced by exfoliation of Ti₃AlC₂. Advanced Materials, 23(37), 4248–4253.
Simon, P., & Gogotsi, Y. (2008). Materials for electrochemical capacitors. Nature Materials, 7(11), 845–854.
Tarascon, J. M., & Armand, M. (2001). Issues and challenges facing rechargeable lithium batteries. Nature, 414(6861), 359–367.
Wang, H., Casalongue, H. S., Liang, Y., & Dai, H. (2010). Ni(OH)₂ nanoplates grown on graphene as advanced electrochemical pseudocapacitor materials. Journal of the American Chemical Society, 132(21), 7472–7477.
Bruce, P. G., Scrosati, B., & Tarascon, J. M. (2008). Nanomaterials for rechargeable lithium batteries. Angewandte Chemie International Edition, 47(16), 2930–2946.
Goodenough, J. B., & Park, K. S. (2013). The Li-ion rechargeable battery: A perspective. Journal of the American Chemical Society, 135(4), 1167–1176.
Zhou, G., Paek, E., Hwang, G. S., & Manthiram, A. (2016). Long-life Li/polysulfide batteries with high sulfur loading enabled by lightweight three-dimensional nitrogen/sulfur-codoped graphene sponge. Nature Communications, 6, 7760.
Furukawa, H., Cordova, K. E., O’Keeffe, M., & Yaghi, O. M. (2013). The chemistry and applications of metal–organic frameworks. Science, 341(6149), 1230444.
Yaghi, O. M., Li, G., & Li, H. (1995). Selective binding and removal of guests in a microporous metal-organic framework. Nature, 378(6558), 703–706.
Choi, D., Kumta, P. N., & Blomgren, G. E. (2006). Nanostructured manganese oxide for lithium-ion battery applications. Electrochimica Acta, 51(26), 5500–5508.
Whittingham, M. S. (2004). Lithium batteries and cathode materials. Chemical Reviews, 104(10), 4271–4302.
Xu, K. (2004). Nonaqueous liquid electrolytes for lithium-based rechargeable batteries. Chemical Reviews, 104(10), 4303–4418.
Conway, B. E. (1999). Electrochemical Supercapacitors: Scientific Fundamentals and Technological Applications. New York: Kluwer Academic/Plenum Publishers.
Arico, A. S., Bruce, P., Scrosati, B., Tarascon, J. M., & Van Schalkwijk, W. (2005). Nanostructured materials for advanced energy conversion and storage devices. Nature Materials, 4(5), 366–377.
Manthiram, A. (2020). A reflection on lithium-ion battery cathode chemistry. Nature Communications, 11(1), 1550.
Downloads
How to Cite
Issue
Section
License
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
