The Potential Application of B24N24 Cage in Li-, Na-, K-, and Mg-Ion Batteries: A DFT Investigation | [Journal of Chemical Society of Pakistan • 2025]

Author(s):

1. Shuailing Ma: School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, Henan Province 454003, China.

2. Junkai Wang: School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, Henan Province 454003, China.

3. Zhenxia Huang: College of Chemistry and Chemical Engineering, Henan Polytechnic University,Jiaozuo, Henan Province 454003,China

Abstract:

Summary: The potential applications of the B24N24 cage in Li-, Na-, K-, and Mg-ion batteries (LIBs, SIBs, PIBs, and MgIBs) were explored using density functional theory. Three potential adsorption sites of M/Mq+ (M=Li, Na, K, and Mg) on the B24N24 cage were identified: above the tetragonal, hexagonal, and octagonal rings. In the case of the octagonal ring, the storage capacity of MgIBs was found to be 536 mAhg-1, surpassing that of LIBs, SIBs, and PIBs with a value of 268 mAgh-1. Furthermore, the sequence of cell voltages (Vcell) generated by the B24N24 cage in ion batteries was determined as follows: MgIBs (3.46 V) > LIBs (1.33 V) > SIBs (1.11 V) > PIBs (0.18 V). In both the tetragonal and hexagonal ring cases, the Vcell generated by the B24N24 cage were also highest in MgIBs, at 3.12 and 3.38 V, respectively. These findings indicate that the B24N24 cage could serve as a promising electrode material for MgIBs.

Page(s): 112-119

DOI: 10.52568/001638/JCSP/47.02.2025

Published: Journal: Journal of Chemical Society of Pakistan, Volume: 47, Issue: 2, Year: 2025

Keywords:

Density functional theory , B24N24 cage , Cell voltage , Ion batteries

References:

[1] Xiao C.,Tang X.,Peng J. .2021 .Graphene-like BSi as a promising anode material for Li-and Mg-ion batteries: A first principle study. Appl. Surf. Sci., 563(150278) : .

[2] Chen C.,Lee C. S.,Tang Y.,NANO-MICRO LETT .2023 .Fundamental understanding and optimization strategies for dual-ion batteries: a review. , 15(121) : .

[3] Li L.,Jia S.,Yue S. .2024 .Hydrogel-stabilized zinc ion batteries: progress and outlook. Green Chem, : .

[4] Zhang X.,Tang Y.,Zhang F. .2016 .A novel aluminum-graphite dual-ion battery. Adv. Energy Mater., 6, (1502588) : .

[5] .2021 .A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries. J. Mol. Model, 27(168) : .

[6] Sarmiento-Maldonado O. .2017 .SoC estimation for lithium-ion batteries: Review and future challenges. Electronics, 6(102) : .

[7] X. Wu J.,Wang D.,Fei D. .2014 .Lithium metal anodes for rechargeable batteries. Energy Environ. Sci., 7(513) : .

[8] Zhang S.,Shi R.,Cai K. .2024 .Coordination networks in accordion-like copper based metalorganic frameworks facilitate efficient catalytic strategies in high performance lithium-sulfur batteries. J. Electroanal. Chem, 967(118468) : .

[9] .2024 .. PROCESS SAF ENVIRON, 185(76) : .

[10] Long H.,X. Zhang. H. .2020 .AlN nanotubes and nanosheets as anode material for K-ion batteries: DFT studies. Phys. Lett. A, 384(126396) : .

[11] Wang X.,Luo Z.,Huang J. .2023 .-doped graphite nanosheets exfoliated via three-roll milling for high-performance sodium/potassium ion batteries. J MATER SCI TECHNOL, 147(47) : .

[12] Wenkai Z.,Ning B. Zhijie. .2022 .Na3Zr2Si2PO12 ceramic electrolytes for Na-ion battery: preparation using spray-drying method and its property. J INORG MATER, 37(189) : .

[13] Alkorta I.,Ahmadi S. .2019 .A DFT study on nanocones, nanotubes (4, 0), nanosheets and fullerene C60 as anodes in Mg-ion batteries. RSC Adv., 9, (853) : .

[14] M. Wang C.,Jiang S. Zhang. .2018 .Reversible calcium alloying enables a practical roomtemperature rechargeable calcium-ion battery with a high discharge voltage. Nat. Chem, 10(667) : .

[15] J. R. Dahn T.,Zheng Y.,Liu Y. .1995 .Mechanisms for lithium insertion in carbonaceous materials. Science, 270(590) : .

[16] J. Hassoun F.,Bonaccorso M.,Agostini M. .2014 .An advanced lithium-ion battery based on a graphene anode and a lithium iron phosphate cathode. Nano Lett., 14(4901) : .

[17] Yuan X.,Li X. .2020 .Vanadium Hexacyanoferrate Derived V-Fe-K Mixed Oxides as Anode Materials for Lithium-Ion Batteries. ChemistrySelect, 5(13748) : .

[18] Ren Q.,Zhang Y.,Liu C. .2019 .Hollow-sphere iron oxides exhibiting enhanced cycling performance as lithium-ion battery anodes. ChemComm, 55(11638) : .

[19] C ,Sun J. .2018 .Density functional theory calculations for evaluation of phosphorene as a potential anode material for magnesium batteries. RSC Adv., 8, (7196) : .

[20] Sayhan S.,Kinal A. .2017 .Computational investigation and comparison of hydrogen storage properties of B24N24 and Al24N24 nanocages. Int. J. Hydrogen Energy, 42(14166) : .

[21] Feng Y.,Lu J.,Kong J. .2011 .Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n. Comput Theor Chem, 964(56) : .

[22] Boshra A. .2018 .Alkali endohedrals of C24(BN)12 heterofullerenes: A DFT aqueous phase study. HETEROATOM CHEM, 29 : .

[23] M. Ahmadi M.,Yaghobi F.A.,Larijani F.A. .2021 .Structural, magneto, electronic and optical properties of M@B24N24 cages (M= Li, Na and. Indian J. Phys., 95(1735) : .

[24] Tyagi N.,Jaiswal N. K. .2022 .Enhancing the performance of BN nanosheets as promising anode material for Li-ion batteries with carbondoping. J MOL GRAPH MODEL, 115(108213) : .

[25] M. Mohammad Alizadeh F.,Salimi G.,Ebrahimzadeh-Rajaei G. .2022 .Sensing of Sarin Nerve Agent by BN Nanoclusters: DFT and TDDFT Calculation. Braz. J. Phys., 52(1) : .

[26] Yang Y.,Ostadhosseini N. .2021 .A theoretical investigation on the mercaptopurine drug interaction with boron nitride nanocage: Solvent and density functional effect. , 125(114337) : .

[27] Oku T.,Nishiwaki A.,I. Narita. A. .2003 .Formation and structure of B24N24 clusters. Chem. Phys. Lett., 380(620) : .

[28] Oku T. .2014 .Hydrogen storage in boron nitride and carbon nanomaterials. Energies, 8(319) : .

[29] Maleki A.,Si- A. .2022 .C-doped B24N24 fullerenes based on the density functional theory. Struct. Chem, 33(323) : .

[30] Mamusi F.,Farmanzadeh D. .2021 .Solvent effect on the methanol oxidation mechanism on B24N24 nano-cage surface: A DFT-D study. J. Mol. Liq, 332(115841) : .

[31] Gholami R.,Solimannejad M. .2022 .Potential of B24N24 nanocluster for sensing and delivering aloe-emodin anticancer drug: A DFT study. J. Mol. Struct, 1270(133968) : .

[32] Golipour-Chobar F.,Salimi G. Ebrahimzadeh,Rajaei G. Ebrahimzadeh .2020 .Boron nitride nanocluster as a carrier for lomustine anticancer drug delivery: DFT and thermodynamics studies. Monatsh. Chem, 151(309) : .

[33] Malakar T.,A. Paul. T. .2016 .In Pursuit of Sustainable Hydrogen Storage with BoronNitride Fullerene as the Storage Medium. ChemSusChem, 9(1386) : .

[34] Delley B. .1990 .An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys., 92(508) : .

[35] Delley B. .1996 .Fast calculation of electrostatics in crystals and large molecules. J. Phys. Chem, 100(6107) : .

[36] Delley B. .2000 .From molecules to solids with the DMol3 approach. J. Chem. Phys., 113(7756) : .

[37] Perdew J. P.,Burke K.,Ernzerhof M. .1996 .Generalized gradient approximation made simple. Phys. Rev. Lett., 77(3865) : .

[38] Grimme S. .2004 .Accurate description of van der Waals complexes by density functional theory including empirical corrections. J Comput Chem, 25(1463) : .

[39] Zope R. R.,Baruah T.,Pederson M. R. .2004 .Electronic structure, vibrational stability, infrared, and Raman spectra of B24N24 cages. Chem. Phys. Lett., 393(300) : .

[40] H. S. Wu H.,Jiao H. .2004 .What is the most stable B24N24 fullerene?. Chem. Phys. Lett., 386(369) : .

[41] A. R. Adabinezhad M.,Yaghobi M. A.,Ramzanpour M. A.,Mod M. A. .2020 .Optical and magneto-optical properties of the SC, FCC and BCC phases of the B24N24 crystal. , 67(1436) : .

[42] Li S. S. .2006 .Scattering mechanisms and carrier. , 211 : .

[43] Peyghan A. A.,Noei M. .2014 .A theoretical study of lithium-intercalated pristine and doped carbon nanocones. J. Am. Chem. Soc., 58(46) : .

[44] Zhang J.,Hu H. .2019 .Graphene-like carbon-nitrogen materials as anode materials for Li-ion and mg-ion batteries. Appl. Surf. Sci., 487(1026) : .

[45] Er D.,Li J.,Naguib M. .2014 .ion batteries. ACS Appl. Mater. Interfaces, 6(11173) : .

[46] Sengupta A. .2018 .Lithium and sodium adsorption properties of two-dimensional aluminum nitride. Appl. Surf. Sci., 451(141) : .

[47] Yu X.,Chen X.,Wang X. .2021 .Metallic B2C monolayer as a promising anode material for Li/Na ion storage. Chem, 406(126812) : .

[48] Liang Z.,Fan X.,Zheng W. .2017 .Adsorption and formation of small Na clusters on pristine and double-vacancy graphene for anodes of Na-ion batteries. ACS Appl. Mater. Interfaces, 9(17076) : .

[49] Meng Y. S.,Arroyo-de Dompablo M. E. .2009 .First principles computational materials design for energy storage materials in lithium ion batteries. Energy Environ. Sci., 2(589) : .

[50] Rahimi R.,Solimannejad M.,Soleimannejad M. .2024 .Increasing the cell voltage of a magnesium ion battery with B24O24 anode through encapsulating halides: a DFT study. Mol Phys, 122 : .

[51] Rahimi R.,Solimannejad M. .2020 .The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study. J. Mol. Model, 26(1) : .

[52] M. Heidari M.,Solimannejad M. .2023 .A DFT study of COF-1 covalent organic framework as a disposable platform for rechargeable lithium-ion battery anodes. Phys. Rev. B Condens, 664(415027) : .

[53] Wang J.,Huang Z.,Na- Z.,K- Z.,Batteries Mg-Ion .2024 .and. J CHEM SOC PAKISTAN, 46 : .

[54] Mirzavand H.,Mahdavifar Z. .2022 .A comparative DFT study on prospective application of C24, Si12C12, B12N12, B12P12, Al12N12, and Al12P12 nanoclusters as suitable anode materials for magnesium-ion batteries (MIBs). PHYSICA E, 140(115161) : .

Citations

Downloads

Views