Publication date: 14 August 2026
Source: Materials Science Forum Vol. 1199
Author(s): Fatemeh Mollaamin, Majid Monajjemi
Semiconducting silicon carbide (SiC) has been developed and characterized as an anode electrode for lithium (Li), sodium (Na), potassium (K), beryllium (Be), magnesium (Mg), boron (B), aluminum (Al), and gallium (Ga) ion batteries. This is due to the formation of Si(Li2)C, Si(Na2)C, Si(K2)C, Si(Be2)C, Si(Mg2)C, Si(B2)C, Si(Al2)C, and Si(Ga2)C nanoclusters. A comprehensive study on energy savings using Si(Li2)C, Si(Na2)C, Si(K2)C, Si(Be2)C, Si(Mg2)C, Si(B2)C, Si(Al2)C, and Si(Ga2)C complexes was conducted using computational approaches, including density of state analysis, charge density differences (CDD), total density of state (TDOS), and electron localization function analysis (ELF) for hybrid clusters of Si(Li2)C, Si(Na2)C, Si(K2)C, Si(Be2)C, Si(Mg2)C, Si(B2)C, Si(Al2)C, and Si(Ga2)C. Functionalizing lithium, sodium, beryllium, and magnesium elements can enhance the negative charge distribution of carbon elements as electron acceptors in Si(Li2)C, Si(Na2)C, Si(K2)C, Si(Be2)C, Si(Mg2)C, Si(B2)C, Si(Al2)C, and Si(Ga2)C nanoclusters. Increased Si/C content can boost battery capacity through Si(Li2)C, Si(Na2)C, Si(K2)C, Si(Be2)C, Si(Mg2)C, Si(B2)C, Si(Al2)C, and Si(Ga2)C nanoclusters for energy storage processes and improve rate performance by enhancing electrical conductivity. Additionally, the SiC anode material may improve cycling consistency by reducing electrode degradation and increasing capacity due to higher surface capacitive effects.
[1] X. Fan, D. Deng, Y. Li, et al., Recent Progress in SiC Nanostructures as Anode Materials for Lithium-Ion Batteries. Current Materials Science. 16(1), 18–29 (2023).
[2] X. Zhao, V. P. Lehto, Challenges and prospects of nanosized silicon anodes in lithium-ion batteries. Nanotechnology. 32, 042002 (2021).
[3] Q. Wen, F. Qu, Z. Yu, et al. Si-based polymer-derived ceramics for energy conversion and storage. J Adv Ceram. 11, 197–246 (2022).
[4] M. Ge, C. Cao, G. M. Biesold, et al., Silicon Anodes: Recent Advances in Silicon-Based Electrodes: From Fundamental Research toward Practical Applications. Adv. Mater. 33, 2004577 (2021).
[5] R. Shang, Y. Ma, K. Anduaga-Quiros, et al., Powering the Future: Unveiling the Potential of Na, K, and Mg Solid-State Batteries. Nanomaterials. 15(11), 859 (2025).
DOI: 10.3390/nano15110859
[6] G. Shao, D. A. H. Hanaor, J. Wang, et al., Polymer-Derived SiOC Integrated with a Graphene Aerogel As a Highly Stable Li-Ion Battery Anode. ACS Appl. Mater. Interfaces. 12, 46045 (2020).
[7] F. Mollaamin, Anchoring of 2D layered materials of Ge5Si5O20 for (Li/Na/K)-(Rb/Cs) batteries towards Eco-friendly energy storage. BMC Chemistry. 19, 233 (2025).
[8] M. Wilamowska-Zawlocka, P. Puczkarski, Z. Grabowska, et al., Silicon oxycarbide ceramics as anodes for lithium ion batteries: influence of carbon content on lithium storage capacity. RSC Adv. 6, 104597 (2016).
DOI: 10.1039/C6RA24539K
[9] V. S. Pradeep, D. G. Ayana,M. Graczyk-Zajac, et al., High Rate Capability of SiOC Ceramic Aerogels with Tailored Porosity as Anode Materials for Li-ion Batteries. Electrochim. Acta. 157, 41 (2015).
[10] Q. Liu, C. Fu, B. Xiao, et al., Graphitic SiC: A potential anode material for Na-ion battery with extremely high storage capacity. Int. J. Quantum Chem. 121(10), e26608 (2021).
DOI: 10.1002/qua.26608
[11] Q. Peng, J. Rehman, M. Ullah, et al., Anchoring of K and Na on the surface of a novel SiC monolayer: First-principles predictions. Journal of Energy Storage. 104, 114435 (2024).
[12] A.A. Khan, R. Ahmad, I. Ahmad, Silicon carbide and III-Nitrides nanosheets: Promising anodes for Mg-ion batteries. Materials Chemistry and Physics. 257, 123785 (2021).
[13] N. Yodsin, H. Sakagami, T. Udagawa, et al., Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism. Molecular Catalysis. 504, 111486 (2021).
[14] H.O. Taha, A.M. El Mahdy, F.E.S. El Shemy, et al., Hydrogen storage in SiC, GeC, and SnC nanocones functionalized with nickel, Density Functional Theory—Study. Int. J. Quantum Chem. 123 (3), e27023 (2023).
DOI: 10.1002/qua.27023
[15] T. Wei, Y. Zhou, C. Sun, et al., An intermittent lithium deposition model based on CuMn-bimetallic MOF derivatives for composite lithium anode with ultrahigh areal capacity and current densities. Nano Res. 17, 2763–2769 (2024).
[16] F. Mollaamin, M. Monajjemi, Nanomaterials for Sustainable Energy in Hydrogen-Fuel Cell: Functionalization and Characterization of Carbon Nano-Semiconductors with Silicon, Germanium, Tin or Lead through Density Functional Theory Study. Russ. J. Phys. Chem. B. 18, 607–623 (2024).
[17] F. Mollaamin, S. Shahriari, M. Monajjemi, Influence of Transition Metals for Emergence of Energy Storage in Fuel Cells through Hydrogen Adsorption on the MgAl Surface. Russ. J. Phys. Chem. B. 18, 398–418 (2024).
[18] F. Mollaamin, M. Monajjemi, Electric and Magnetic Evaluation of Aluminum–Magnesium Nanoalloy Decorated with Germanium Through Heterocyclic Carbenes Adsorption: A Density Functional Theory Study. Russ. J. Phys. Chem. B. 17, 658–672 (2023).
[19] F. Mollaamin, Monajjemi, M. Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT. Int. J. Quantum Chem. 124(2), e27348 (2024).
DOI: 10.1002/qua.27348
[20] F.K. Tareq, S. Rudra, Enhancing the performance of silicon-based anode materials for alkali metal (Li, Na, K) ion battery: A review on advanced strategies. Materials Today Communication. 39, 108653 (2024).
[21] Z. Dong, H. Gu, W. Du, et al., Si/Ti3SiC2 composite anode with enhanced elastic modulus and high electronic conductivity for lithium-ion batteries. J. Power Sources. 431, 55–62 (2019).
[22] W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev., 140, A1133–A1138 (1965).
[23] A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98(7), 5648–5652 (1993).
DOI: 10.1063/1.464913
[24] C. Lee, W. Yang, R.G. Parr, Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B. 37, 785–789 (1988).
[25] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 (1996).
[26] F. Mollaamin, Investigating the Treatment of Transition Metals for Ameliorating the Ability of Boron Nitride for Gas Sensing & Removing: A Molecular Characterization by DFT Framework. Prot Met Phys Chem Surf. 60, 1050–1063 (2024).
[27] G. Henkelman, A. Arnaldsson, H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science. 36(3), 354–360 (2006).
[28] M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT, 2016.
[29] R. Dennington, T.A. Keith, J.M. Millam, GaussView, Version 6.06.16, Semichem Inc., Shawnee Mission, KS, 2016.
[30] Z. Xu, C. Qin, Y. Yu, et al., First-principles study of adsorption, dissociation, and diffusion of hydrogen on α-U (110) surface. AIP Advances. 14, 055114 (2024).
DOI: 10.1063/5.0208082
[31] F. Mollaamin, Alkali Metals Doped on Tin-Silicon and Germanium-Silicon Oxides for Energy Storage in Hybrid Biofuel Cells: A First-Principles Study. Russ. J. Phys. Chem. B. 19, 722–736 (2025).
[32] T. Lu, F. Chen, Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 33, 580–592 (2012).
DOI: 10.1002/jcc.22885
[33] T. Lu, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J. Chem. Phys. 161, 082503 (2024).
DOI: 10.1063/5.0216272
[34] C. F. Matta, P. W. Ayers, R. Cook, The Physics of Electron Localization and Delocalization. In: Electron Localization-Delocalization Matrices. Lecture Notes in Chemistry, Springer, Cham, 112, 7–20 (2024).
[35] R. Bader, The zero-flux surface and the topological and quantum definitions of an atom in a molecule. Theor Chem Acc. 105, 276–283 (2001).
[36] A. D. Becke, K.E. Edgecombe, A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys. 92 (9), 5397–5403 (1990).
DOI: 10.1063/1.458517
[37] A. Savin, O. Jepsen, J. Flad, et al., Electron Localization in Solid-State Structures of the Elements: the Diamond Structure. Angewandte Chemie Int. Edition English. 31(2), 187–188 (1992).
[38] S. Wu, M. Ren, Industrial Basic Capacity Research: Theory and Measurement. Systems.12, 502 (2024).
[39] H. Bašić, V. Bobanac, H. Pandžić, Determination of Lithium-Ion Battery Capacity for Practical Applications. Batteries. 9, 459 (2023).
[40] R.J. Baierle, C.J. Rupp, J. Anversa, Alkali (Li, K and Na) and alkali-earth (Be, Ca and Mg) adatoms on SiC single layer. Applied Surface Science. 435, 338–345 (2018).
[41] I. Mayer, Improved definition of bond orders for correlated wave functions. Chemical Physics Letters. 544, 83-86 (2012).
[42] F. Mollaamin, M. Monajjemi, Doping of Graphene Nanostructure with Iron, Nickel and Zinc as Selective Detector for the Toxic Gas Removal: A Density Functional Theory Study. C–Journal of Carbon Research. 9, 20 (2023).
DOI: 10.3390/c9010020
[43] T. Lu, F. Chen, Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space. J. Phys. Chem. A. 117, 14, 3100–3108 (2013).
DOI: 10.1021/jp4010345
[44] X. Wang, X. Zhang, W. Pedrycz, et al., Consensus of T-S Fuzzy Fractional-Order, Singular Perturbation, Multi-Agent Systems. Fractal Fract. 8, 523 (2024).