Skip to main content
SpringerLink
Log in

A first-principles study of B3O3 monolayer as potential anode materials for calcium-ion batteries

  • Energy
  • Published:
Korean Journal of Chemical Engineering Aims and scope Submit manuscript

Abstract

Anodic materials with fast kinetics and high capacity are prerequisites for improvement of calcium-ion batteries (CIBs). According to first-principles computations, unique calcium capacity was discovered for B3O3 monolayer. Based on findings, Ca atoms can be adsorbed on B3O3 surface, and the most stable location is the top of the pore center of B3O3 monolayer. Binding energy of B3O3 monolayer is relatively high for Ca atoms. In addition, Ca atoms have been shown to more simple diffuse on B3O3 surface, and lowest diffusion barrier was 65 meV. A more significant finding is that B3O3 monolayer-based nanostructures possess a relatively large capacity of 616.05 mAh/g (as Ca.51BO). These results are expected to support illumination mechanism of Ca storage in boron oxide materials with low-dimensional structures and pave the way for design of CIBs. Therefore, we can utilize the B3O3 anode-based CIBs as alternatives to normal Ca-ion batteries.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Z. P. Cano, D. Banham, S. Ye, A. Hintennach, J. Lu, M. Fowler and Z. Chen, Nature Energy, 3, 279 (2018).

    Google Scholar 

  2. E. Bullich-Massagué, F.-J. Cifuentes-García, I. Glenny-Crende, M. Cheah-Mañé, M. Aragüés-Peñalba, F. Díaz-González and O. Gomis-Bellmunt, Appl. Energy, 274, 115213 (2020).

    Google Scholar 

  3. B. K. Saikia, S. M. Benoy, M. Bora, J. Tamuly, M. Pandey and D. Bhattacharya, Fuel, 282, 118796 (2020).

    CAS  Google Scholar 

  4. M. Mortazavi, C. Wang, J. Deng, V. B. Shenoy and N. V. Medhekar, J. Power Sources, 268, 279 (2014).

    CAS  Google Scholar 

  5. Y. Liu, J. Li, W. Li, Y. Li, F. Zhan, H. Tang and Q. Chen, Int. J. Hydrogen Energy, 41, 10354 (2016).

    CAS  Google Scholar 

  6. T. Zhang, L. Yang, C. Zhang, Y. Feng, J. Wang, Z. Shen, Q. Chen, Q. Lei and Q. Chi, Mater. Horizons, 9, 1273 (2022).

    CAS  Google Scholar 

  7. M. Yang, C. Li, Y. Zhang, Y. Wang, B. Li, D. Jia, Y. Hou and R. Li, Appl. Therm. Eng., 126, 525 (2017).

    Google Scholar 

  8. X. Feng, M. Ouyang, X. Liu, L. Lu, Y. Xia and X. He, Energy Storage Mater., 10, 246 (2018).

    Google Scholar 

  9. F. Schipper and D. Aurbach, Russ. J. Electrochem., 52, 1095 (2016).

    CAS  Google Scholar 

  10. J. L. Shi, D. D. Xiao, M. Ge, X. Yu, Y. Chu, X. Huang, X. D. Zhang, Y. X. Yin, X. Q. Yang and Y. G. Guo, Adv. Mater., 30, 1705575 (2018).

    Google Scholar 

  11. J. Xu, Y. Dou, Z. Wei, J. Ma, Y. Deng, Y. Li, H. Liu and S. Dou, Adv. Sci., 4, 1700146 (2017).

    Google Scholar 

  12. S. Hu, Y. Yong, Z. Zhao, R. Gao, Q. Zhou and Y. Kuang, Int. J. Hydrogen Energy, 46, 21994 (2021).

    CAS  Google Scholar 

  13. A. Y. Galashev, K. A. Ivanichkina, A. S. Vorob’ev, O. R. Rakhmanova, K. P. Katin and M. M. Maslov, Int. J. Hydrogen Energy, 46, 17019 (2021).

    CAS  Google Scholar 

  14. A. I. Kamisan, T. I. Tunku Kudin, A. S. Kamisan, A. F. Che Omar, M. F. Mohamad Taib, O. H. Hassan, A. M. M. Ali and M. Z. A. Yahya, Int. J. Hydrogen Energy, 47, 8630 (2022).

    CAS  Google Scholar 

  15. T. Wei, Z. Wang, M. Zhang, Q. Zhang, J. Lu, Y. Zhou, C. Sun, Z. Yu, Y. Wang and M. Qiao, Mater. Today Commun., 31, 103518 (2022).

    CAS  Google Scholar 

  16. D. Rao, L. Zhang, Z. Meng, X. Zhang, Y. Wang, G. Qiao, X. Shen, H. Xia, J. Liu and R. Lu, J. Mater. Chem. A, 5, 2328 (2017).

    CAS  Google Scholar 

  17. V. Shukla, R. B. Araujo, N. K. Jena and R. Ahuja, Nano Energy, 41, 251 (2017).

    CAS  Google Scholar 

  18. C. Zhang, Y. Ma, X. Zhang, S. Abdolhosseinzadeh, H. Sheng, W. Lan, A. Pakdel, J. Heier and F. Nüesch, Energy Environ. Mater., 3, 29 (2020).

    CAS  Google Scholar 

  19. H. Jiang, W. Shyy, M. Liu, L. Wei, M. Wu and T. Zhao, J. Mater. Chem. A, 5, 672 (2017).

    CAS  Google Scholar 

  20. F. Li, Y. Qu and M. Zhao, J. Mater. Chem. A, 4, 8905 (2016).

    CAS  Google Scholar 

  21. S. Ullah, P. A. Denis and F. Sato, New J. Chem., 42, 10842 (2018).

    CAS  Google Scholar 

  22. X. Zhang, Y. Tang, F. Zhang and C. S. Lee, Adv. Energy Mater., 6, 1502588 (2016).

    Google Scholar 

  23. X. Tong, F. Zhang, B. Ji, M. Sheng and Y. Tang, Adv. Mater., 28, 9979 (2016).

    CAS  PubMed  Google Scholar 

  24. B. Ji, F. Zhang, X. Song and Y. Tang, Adv. Mater., 29, 1700519 (2017).

    Google Scholar 

  25. S. Mu, Q. Liu, P. Kidkhunthod, X. Zhou, W. Wang and Y. Tang, National Sci. Rev., 8, nwaa178 (2021).

    CAS  Google Scholar 

  26. J. B. Goodenough and K.-S. Park, J. Am. Chem. Soc., 135, 1167 (2013).

    CAS  PubMed  Google Scholar 

  27. A. Yoshino, K. Sanechika and T. Nakajima, Google Patents (1987).

  28. Y. Nishi, J. Power Sources, 100, 101 (2001).

    CAS  Google Scholar 

  29. D. Deng, M. G. Kim, J. Y. Lee and J. Cho, Energy Environ. Sci., 2, 818 (2009).

    CAS  Google Scholar 

  30. B. Dunn, H. Kamath and J.-M. Tarascon, Science, 334, 928 (2011).

    CAS  PubMed  Google Scholar 

  31. D. Deng, Energy Sci. Eng., 3, 385 (2015).

    Google Scholar 

  32. C. Zhao, M. Xi, J. Huo and C. He, Phys. Chem. Chem. Phys., 23, 23219 (2021).

    CAS  PubMed  Google Scholar 

  33. X. Chen, L. Li, Y. Shan, D. Zhou, W. Cui and Y. Zhao, J. Energy Chem., 70, 502 (2022).

    CAS  Google Scholar 

  34. Y. Shan, L. Li, X. Chen, S. Fan, H. Yang and Y. Jiang, ACS Energy Lett., 7, 2289 (2022).

    CAS  Google Scholar 

  35. H. Li, Y. Zhang, C. Li, Z. Zhou, X. Nie, Y. Chen, H. Cao, B. Liu, N. Zhang and Z. Said, Korean J. Chem. Eng., 39, 1107 (2022).

    CAS  Google Scholar 

  36. Y. Nishi, Chem. Rec., 1, 406 (2001).

    CAS  PubMed  Google Scholar 

  37. L. Shao, X. Duan, Y. Li, Q. Yuan, H. Ye and P. Ding, J. Phys. Chem. C, 123, 30213 (2019).

    CAS  Google Scholar 

  38. H. Lin, G. Liu, L. Zhu, Z. Zhang, R. Jin, Y. Huang and S. Gao, Appl. Surf. Sci., 544, 148895 (2021).

    CAS  Google Scholar 

  39. Y. Yu, Z. Guo, Q. Peng, J. Zhou and Z. Sun, J. Mater. Chem. A, 7, 12145 (2019).

    CAS  Google Scholar 

  40. Z. Cheng, X. Zhang, H. Zhang, J. Gao, H. Liu, X. Yu, X. Dai, G. Liu and G. Chen, Appl. Surf. Sci., 547, 149209 (2021).

    CAS  Google Scholar 

  41. A. Opitz, P. Badami, L. Shen, K. Vignarooban and A. M. Kannan, Renew Sust. Energy Rev., 68, 685 (2017).

    CAS  Google Scholar 

  42. J.-M. Tarascon and M. Armand, Materials for sustainable energy: a collection of peer-reviewed research and review articles from Nature Publishing Group, World Scientific, 171 (2011).

  43. R. Jiang, M. Jiang, Z. Huang, J. Wang, Y. Kuang and C. Fu, Int. J. Hydrogen Energy, 45, 14940 (2020).

    CAS  Google Scholar 

  44. G. Lei, Z. Wang, J. Xiong, S. Yang, H. Xu, Z. Lan and H. Gu, Int. J. Hydrogen Energy, 45, 10257 (2020).

    CAS  Google Scholar 

  45. Y. Xu, X. Chen, H. Zhang, F. Yang, L. Tong, Y. Yang, D. Yan, A. Yang, M. Yu and Z. Liu, Int. J. Energy Res., 46, 19615 (2022).

    Google Scholar 

  46. W. Li, Q. Song, M. Li, Y. Yuan, J. Zhang, N. Wang, Z. Yang, J. Huang, J. Lu and X. Li, Small Methods, 5, 2100444 (2021).

    CAS  Google Scholar 

  47. H. Shan, J. Qin, Y. Ding, H. M. K. Sari, X. Song, W. Liu, Y. Hao, J. Wang, C. Xie and J. Zhang, Adv. Mater., 33, 2102471 (2021).

    CAS  Google Scholar 

  48. Y.-J. Lei, Z.-C. Yan, W.-H. Lai, S.-L. Chou, Y.-X. Wang, H.-K. Liu and S.-X. Dou, Electrochem. Energy Rev., 3, 766 (2020).

    CAS  Google Scholar 

  49. G. Wang, X. Bi, H. Yue, R. Jin, Q. Wang, S. Gao and J. Lu, Nano Energy, 60, 362 (2019).

    CAS  Google Scholar 

  50. Z. Liu, S. Liu and S. Er, Int. J. Hydrogen Energy, 44, 16803 (2019).

    CAS  Google Scholar 

  51. J. Zhao, J. Gao, W. Li, Y. Qian, X. Shen, X. Wang, X. Shen, Z. Hu, C. Dong and Q. Huang, Nat. Commun., 12, 1 (2021).

    Google Scholar 

  52. L. Yang, Q. Dai, L. Liu, D. Shao, K. Luo, S. Jamil, H. Liu, Z. Luo, B. Chang and X. Wang, Ceram. Int., 46, 10917 (2020).

    CAS  Google Scholar 

  53. X. Wu, C. Li, Z. Zhou, X. Nie, Y. Chen, Y. Zhang, H. Cao, B. Liu, N. Zhang and Z. Said, Int. J. Adv. Manuf. Technol., 117, 2565 (2021).

    PubMed  PubMed Central  Google Scholar 

  54. Y. Wang, R. Chen, T. Chen, H. Lv, G. Zhu, L. Ma, C. Wang, Z. Jin and J. Liu, Energy Storage Mater., 4, 103 (2016).

    Google Scholar 

  55. H. Huang, R. Xu, Y. Feng, S. Zeng, Y. Jiang, H. Wang, W. Luo and Y. Yu, Adv. Mater., 32, 1904320 (2020).

    CAS  Google Scholar 

  56. X. Wu, D. P. Leonard and X. Ji, Chem. Mater., 29, 5031 (2017).

    CAS  Google Scholar 

  57. B. J. Cid, A. N. Sosa, Á. Miranda, L. A. Pérez, F. Salazar, A. I. Mtz-Enriquez and M. Cruz-Irisson, Int. J. Hydrogen Energy, 47, 41310 (2022).

    CAS  Google Scholar 

  58. M. Wang, C. Jiang, S. Zhang, X. Song, Y. Tang and H.-M. Cheng, Nat. Chem., 10, 667 (2018).

    CAS  PubMed  Google Scholar 

  59. Z. Li, X. He, C. Zhang, X. Wang, S. Zhang, Y. Jia, S. Feng, K. Lu, J. Zhao and J. Zhang, Nat. Commun., 13, 1 (2022).

    Google Scholar 

  60. M. V. Sofianos, S. Randall, M. Paskevicius, K.-F. Aguey-Zinsou, M. R. Rowles, T. D. Humphries and C. E. Buckley, J. Alloys Compd., 819, 153340 (2020).

    CAS  Google Scholar 

  61. A.F. Sammells and B. Schumacher, J. Electrochem. Soc. (United States), 133, 235 (1986).

    CAS  Google Scholar 

  62. S. Mukherjee and G. Singh, ACS Appl. Energy Mater., 2, 932 (2019).

    CAS  Google Scholar 

  63. K. S. Novoselov, A. K. Geim, S. V. Morozov, D.-e. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva and A. A. Firsov, Science, 306, 666 (2004).

    CAS  PubMed  Google Scholar 

  64. T. Gao, C. Li, Y. Wang, X. Liu, Q. An, H. N. Li, Y. Zhang, H. Cao, B. Liu and D. Wang, Compos. Struct., 286, 115232 (2022).

    CAS  Google Scholar 

  65. L. Peng, Y. Zhu, D. Chen, R. S. Ruoff and G. Yu, Adv. Energy Mater., 6, 1600025 (2016).

    Google Scholar 

  66. Z. Zhang, Y. Zhang, Y. Li, J. Lin, D. G. Truhlar and S. Huang, Chem. Mater., 30, 3208 (2018).

    CAS  Google Scholar 

  67. X. He, A. Tang, Y. Li, Y. Zhang, W. Chen and S. Huang, Appl. Surf. Sci., 563, 150269 (2021).

    CAS  Google Scholar 

  68. J. Mei, T. Liao, L. Kou and Z. Sun, Adv. Mater., 29, 1700176 (2017).

    Google Scholar 

  69. L. Tang, Y. Zhang, C. Li, Z. Zhou, X. Nie, Y. Chen, H. Cao, B. Liu, N. Zhang and Z. Said, Chin. J. Mech. Eng., 35, 1 (2022).

    Google Scholar 

  70. H. Li, Y. Zhang, C. Li, Z. Zhou, X. Nie, Y. Chen, H. Cao, B. Liu, N. Zhang and Z. Said, Int. J. Adv. Manuf. Technol., 120, 1 (2022).

    Google Scholar 

  71. F. Li, C. R. Cabrera and Z. Chen, J. Mater. Chem. A, 2, 19180 (2014).

    CAS  Google Scholar 

  72. X. Zhang, Z. Yu, S.-S. Wang, S. Guan, H. Y. Yang, Y. Yao and S. A. Yang, J. Mater. Chem. A, 4, 15224 (2016).

    CAS  Google Scholar 

  73. Z. Liu, H. Deng, S. Zhang, W. Hu and F. Gao, J. Mater. Chem. A, 6, 3171 (2018).

    CAS  Google Scholar 

  74. X. Zhao, X. Zhang, D. Wu, H. Zhang, F. Ding and Z. Zhou, J. Mater. Chem. A, 4, 16606 (2016).

    CAS  Google Scholar 

  75. M. Stredansky, A. Sala, T. Fontanot, R. Costantini, C. Africh, G. Comelli, L. Floreano, A. Morgante and A. Cossaro, Chem. Commun., 54, 3971 (2018).

    CAS  Google Scholar 

  76. S. Lin, J. Gu, H. Zhang, Y. Wang and Z. Chen, FlatChem, 9, 27 (2018).

    CAS  Google Scholar 

  77. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

    CAS  PubMed  Google Scholar 

  78. R. A. Gaussian09, Inc., Wallingford CT 121, 150 (2009).

  79. S. Grimme, J. Comput. Chem., 27, 1787 (2006).

    CAS  PubMed  Google Scholar 

  80. S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys., 132, 154104 (2010).

    PubMed  Google Scholar 

  81. X. Yang, J. Luo and X. Sun, Chem. Soc. Rev., 49, 2140 (2020).

    CAS  PubMed  Google Scholar 

  82. N. U. Rahman, A. A. Khan, R. Ullah, R. Ahmad and I. Ahmad, Surf. Interfaces, 29, 101767 (2022).

    CAS  Google Scholar 

  83. H. Benzidi, M. Lakhal, M. Garara, M. Abdellaoui, A. Benyoussef and O. Mounkachi, Phys. Chem. Chem. Phys., 21, 19951 (2019).

    CAS  PubMed  Google Scholar 

  84. B. Mortazavi, A. Dianat, O. Rahaman, G. Cuniberti and T. Rabczuk, J. Power Sources, 329, 456 (2016).

    CAS  Google Scholar 

  85. A. Ishii, M. Yamamoto, H. Asano and K. Fujiwara, J. Phys.: Conference Series, IOP Publishing, 052087 (2008).

  86. Y. Ding, Q. Deng, C. You, Y. Xu, J. Li and B. Xiao, Phys. Chem. Chem. Phys., 22, 21208 (2020).

    CAS  PubMed  Google Scholar 

  87. M. Arsentev, A. Missyul, A. V. Petrov and M. Hammouri, J. Phys. Chem. C, 121, 15509 (2017).

    CAS  Google Scholar 

  88. X.-J. Ye, G.-L. Zhu, J. Liu, C.-S. Liu and X.-H. Yan, J. Phys. Chem. C, 123, 15777 (2019).

    CAS  Google Scholar 

  89. Y. Aierken, C. Sevik, O. Gülseren, F. M. Peeters and D. Çakır, J. Mater. Chem. A, 6, 2337 (2018).

    CAS  Google Scholar 

  90. S. U. Rehman, A. Samad, M. Saeed, B. Amin, M. Hafeez and I. A. Mir, Appl. Surf. Sci., 551, 149304 (2021).

    Google Scholar 

  91. Y.-T. Du, X. Kan, F. Yang, L.-Y. Gan and U. Schwingenschlogl, ACS Appl. Mater. Interfaces, 10, 32867 (2018).

    CAS  PubMed  Google Scholar 

  92. A. Urban, D.-H. Seo and G. Ceder, npj Comput. Mater., 2, 1 (2016).

    Google Scholar 

  93. Z. Yang, D. Choi, S. Kerisit, K. M. Rosso, D. Wang, J. Zhang, G. Graff and J. Liu, J. Power Sources, 192, 588 (2009).

    CAS  Google Scholar 

  94. X. Fan, J. Mao, Y. Zhu, C. Luo, L. Suo, T. Gao, F. Han, S. C. Liou and C. Wang, Adv. Energy Mater., 5, 1500174 (2015).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, 10022, Iraq

    Mustafa M. Kadhim

  2. Department of Building and Construction Techniques Engineering, Al-Mustaqbal University College, 51001, Hilla, Iraq

    Ali Majdi

  3. College of Technical Engineering, The Islamic University, Najaf, Iraq

    Safa K. Hachim

  4. Medical Laboratory Techniques Department, Al-Turath University College, Iraq, Baghdad

    Safa K. Hachim

  5. Research Center, The University of Mashreq, Baghdad, Iraq

    Sallalh. Ahmed Abdullaha

  6. Laser and Optoelectronics Engineering Department, Kut University College, Kut, Wasit, Iraq

    Taleeb Zedan Taban

  7. Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, Iraq

    Ahmed Mahdi Rheima

Authors
  1. Mustafa M. Kadhim
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Ali Majdi
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Safa K. Hachim
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Sallalh. Ahmed Abdullaha
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Taleeb Zedan Taban
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Ahmed Mahdi Rheima
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Mustafa M. Kadhim.

Additional information

Supporting Information

Additional information as noted in the text. This information is available via the Internet at http://www.springer.com/chemistry/journal/11814.

Electronic Supplementary Material

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Kadhim, M.M., Majdi, A., Hachim, S.K. et al. A first-principles study of B3O3 monolayer as potential anode materials for calcium-ion batteries. Korean J. Chem. Eng. 40, 1633–1638 (2023). https://doi.org/10.1007/s11814-023-1433-z

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11814-023-1433-z

Keywords

Search

Navigation