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Recent Stable Semiconducting SiC Nanocluster for Protecting Soft Metals in Energy Conservative Systems: A Quantum Chemistry Analysis

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Abstract:

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.

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Periodical:

Materials Science Forum (Volume 1199)

Pages:

31-53

DOI:

https://doi.org/10.4028/p-i4riNw

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Online since:

August 2026

Authors:

Fatemeh Mollaamin*, Majid Monajjemi

Keywords:

Density Functional Theory, Groups 1,2,13 Metals, Novel Hybrid-Ion Batteries, Silicon Carbide

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© 2026 Trans Tech Publications Ltd. All Rights Reserved

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References

[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).

DOI: 10.2174/2666145415666220822120615

Google Scholar

[2] X. Zhao, V. P. Lehto, Challenges and prospects of nanosized silicon anodes in lithium-ion batteries. Nanotechnology. 32, 042002 (2021).

DOI: 10.1088/1361-6528/abb850

Google Scholar

[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).

DOI: 10.1007/s40145-021-0562-2

Google Scholar

[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).

DOI: 10.1002/adma.202170124

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1021/acsami.0c12376

Google Scholar

[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).

DOI: 10.1186/s13065-025-01593-0

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1016/j.electacta.2015.01.088

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1016/j.est.2024.114435

Google Scholar

[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).

DOI: 10.1016/j.matchemphys.2020.123785

Google Scholar

[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).

DOI: 10.1016/j.mcat.2021.111486

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1007/s12274-023-6187-8

Google Scholar

[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).

DOI: 10.1134/S1990793124020271

Google Scholar

[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).

DOI: 10.1134/S199079312402026X

Google Scholar

[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).

DOI: 10.1134/S1990793123030223

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1016/j.mtcomm.2024.108653

Google Scholar

[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).

DOI: 10.1016/j.jpowsour.2019.05.043

Google Scholar

[22] W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev., 140, A1133–A1138 (1965).

DOI: 10.1103/PhysRev.140.A1133

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1103/PhysRevB.37.785

Google Scholar

[25] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 (1996).

DOI: 10.1103/PhysRevLett.77.3865

Google Scholar

[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).

DOI: 10.1134/S2070205124702502

Google Scholar

[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).

DOI: 10.1016/j.commatsci.2005.04.010

Google Scholar

[28] M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT, 2016.

Google Scholar

[29] R. Dennington, T.A. Keith, J.M. Millam, GaussView, Version 6.06.16, Semichem Inc., Shawnee Mission, KS, 2016.

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1134/S1990793125700393

Google Scholar

[32] T. Lu, F. Chen, Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 33, 580–592 (2012).

DOI: 10.1002/jcc.22885

Google Scholar

[33] T. Lu, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J. Chem. Phys. 161, 082503 (2024).

DOI: 10.1063/5.0216272

Google Scholar

[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).

DOI: 10.1007/978-3-031-51434-0_2

Google Scholar

[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).

DOI: 10.1007/s002140000233

Google Scholar

[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

Google Scholar

[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).

DOI: 10.1002/anie.199201871

Google Scholar

[38] S. Wu, M. Ren, Industrial Basic Capacity Research: Theory and Measurement. Systems.12, 502 (2024).

DOI: 10.3390/systems12110502

Google Scholar

[39] H. Bašić, V. Bobanac, H. Pandžić, Determination of Lithium-Ion Battery Capacity for Practical Applications. Batteries. 9, 459 (2023).

DOI: 10.3390/batteries9090459

Google Scholar

[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).

DOI: 10.1016/j.apsusc.2017.11.068

Google Scholar

[41] I. Mayer, Improved definition of bond orders for correlated wave functions. Chemical Physics Letters. 544, 83-86 (2012).

DOI: 10.1016/j.cplett.2012.07.003

Google Scholar

[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

Google Scholar

[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

Google Scholar

[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).

DOI: 10.3390/fractalfract8090523

Google Scholar