Skip to main content

Advertisement

SpringerLink
Log in

Adsorption of Ca on borophene for potential anode for Ca-ion batteries

  • Original Paper
  • Published:
Journal of Molecular Modeling Aims and scope Submit manuscript

Abstract

Context

Two-dimensional borophene can be used in rechargeable batteries due to its high specific surface area. In this paper, the performance of borophene as an anode material for calcium ion batteries is predicted based on density functional theory calculations. The calculation results show that P doping enhances the calcium storage properties of borophene. The maximum adsorption number of calcium atoms in the P-doped system is 7, with a theoretical capacity of 964 mAh/g. DOS analysis showed that borophene exhibited metallic properties after adsorbing calcium atoms, which improved the electrical conductivity of the electrode material. Calculation of the diffusion energy barrier shows that strain has an effect on calcium diffusion in monolayer borophene, and compressive strain promotes calcium diffusion through borophene. The findings suggest that borophene may be a promising electrode material for calcium-ion batteries.

Methods

In this paper, the intrinsic model and doping model of borophene are constructed by Material Studio 8.0, and the first-principles calculation is carried out by CASTEP module.

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

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7

Similar content being viewed by others

Data availability

Please contact author for data requests.

References

  1. Novoselov KS, Geim AK, Morozov SV, Jiang D, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric Field effect in atomically thin carbon films. Sci 306(5696):666–669

    Article  CAS  Google Scholar 

  2. Chen JH, Ishigami M, Jang C, Hines DR, Williams ED (2008) Printed graphene circuits. Adv Mater 19:3623–3627

    Article  Google Scholar 

  3. Wang G, Shen X, Yao J, Park J (2009) Graphene nanosheets for enhanced lithium storage in lithium ion batteries. Carbon 47:2049–2053

    Article  CAS  Google Scholar 

  4. Reddy CD, Rajendran S, Liew KM (2008) Equivalent continuum MODELING of graphene sheets. Int J Nanosci 4:631–636

    Article  Google Scholar 

  5. Bolotin KI, Sikes KJ, Hone J, Stormer HL, Kim P (2008) Temperature-dependent transport in suspended graphene. Phys Rev Lett 101:96802–96800

    Article  CAS  Google Scholar 

  6. Mannix AJ, Zhou XF, Kiraly B, Wood JD, Guisinger NP (2015) Synthesis of borophenes: anisotropic, two-dimensional boron polymorphs. Sci 350:1513–1516

    Article  CAS  Google Scholar 

  7. Penev ES, Bhowmick S, Sadrzadeh A, Yakobson BI (2012) Polymorphism of two-dimensional boron. Nano Lett 12:2441

    Article  CAS  PubMed  Google Scholar 

  8. Liu Y, Dong YJ, Tang Z, Wang X, Wang L, Hou T, Lin H, Li Y (2016) Stable and metallic borophene nanoribbons from first-principles calculations. J Mater Chem C 26

  9. Liu LZ, Xiong SJ, Wu XL (2016) Monolayer borophene electrode for effective elimination of both the Schottky barrier and strong electric field effect. Appl Phys Lett 109:96

    CAS  Google Scholar 

  10. Aak A, Skk B, Svda C, Eak A (2019) Effect of oxygen doping on the stability and band structure of borophene nanoribbons - ScienceDirect. Chem Phys Lett 728:53–56

    Article  Google Scholar 

  11. Meng F, Chen X, Jian H (2016) Electronic and magnetic properties of borophene nanoribbons. Physica E: Low-dimension Syst Nanostruct 91:105–112

    Google Scholar 

  12. Peng L, Zhu Y, Chen D, Ruoff RS, Yu G (2016) Two-dimensional materials for beyond-lithium-ion batteries. Adv Energ Mater 6(11):1600025

    Article  Google Scholar 

  13. Huang T, Tian B, Guo J, Shu H, Wang Y, Dai J (2018) Semiconducting borophene as a promising anode material for Li-ion and Na-ion batteries. Mater Sci Semiconduct Process 89:250–255

    Article  Google Scholar 

  14. Bhauriyal P, Mahata A, Pathak B (2018) Graphene-like carbon–nitride monolayer: a potential anode material for Na and K-ION BATTERIES. J Phys Chem C 122(5):2491–2489

    Article  Google Scholar 

  15. Khan MI, Majid A, Ashraf N, Ullah A (2020) A DFT study on borophene/boron nitride interface for application as an electrode. Phys Chem Chem Phys 22:3304–3313

    Article  Google Scholar 

  16. Abdolhosseini S, Boroun M, Pourfath M (2021) Ab initio analysis of periodic self-assembly phases of borophene as anode material for na-ion batteries. J Phys Chem C 125

  17. Lei S, Chen X, Wen J, Zhou X, Xiao B (2022) Passivated 2D Janus borophene as unique Dirac anodes for Na- and K-ion batteries: A first-principle investigation. Appl Surf Sci 15:151994

    Article  Google Scholar 

  18. Javadian S, Hajilou A, Gharibi H (2023) An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theory. J Mole Graph Model 119:108373

    Article  CAS  Google Scholar 

  19. Zhang X, Hu J, Cheng Y, Yang HY, Yao Y, Yang SA (2016) Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries. NANOSCALE 6(33):15340–15347

    Article  Google Scholar 

  20. Mortazavi B, Dianat A, Rahaman O, Cuniberti G, Rabczuk T (2016) Borophene as an anode material for Ca, Mg, Na or Li ion storage: a first-principle study. J Power Sources 329:456–461

    Article  CAS  Google Scholar 

  21. Kim S, Yin L, Bak SM, Fister TT, Park H, Parajuli P, Gim J, Yang Z, Klie RF, Zapol P (2022) Investigation of Ca Insertion into alpha-MoO3 Nanoarticles for High Capacitive Ca-Ion Cathodes. Nano Lett 6:2228–2235

    Article  Google Scholar 

  22. Kadhim MM, Shadhar MH, Nathir I, Taban TZ, Noori AS, Almashhadani HA, Rheima AM, Ebadi AG (2022) Exploring the application of AlN graphyne in calcium ion batteries. Int J Hydro Energy 47(74):31665–31672

    Article  CAS  Google Scholar 

  23. Chen H (2018) Zhang, Wei, Tang, Xian-Qiong, Ding, Yan-Huai, Yin and Jiu-Ren, First principles study of P-doped borophene as anode materials for lithium ion batteries. Appl Surf Sci 427:198–205

    Article  CAS  Google Scholar 

  24. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First principles methods using CASTEP. Zeitschrift Für Kristallographie 220:567–570

    Article  CAS  Google Scholar 

  25. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1993) Erratum: Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Physical Review B 48:4978–4978

    Article  CAS  Google Scholar 

  26. Grimme S (2010) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–1799

    Article  Google Scholar 

  27. Chen H, Zhang W, Tang X-Q, Ding Y-H, Yin J-R (2018) First principles study of P-doped borophene as anode materials for lithium ion batteries. Appl Surf Sci: A J Devoted Properties of Inter Relat Synth Behav Mater 427:198–205

    Article  CAS  Google Scholar 

  28. Liu J, Zhang C, Xu L, Ju S (2018) Borophene as a promising anode material for sodium-ion batteries with high capacity and high rate capability using DFT. Rsc Advances 8:17773–17785

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  29. Wang X, Zeng Z, Ahn H, Wang G (2009) First-principles study on the enhancement of lithium storage capacity in boron doped graphene. Appl Phys Lett 95:183103

    Article  Google Scholar 

  30. Huang TH (2019) Research of surface adsorption and diffusion properties oftwo-dimensional materials based on ion batteriesapplications. Jiangsu University Of Science And Technology, Jiangsu (In chinese)

    Google Scholar 

  31. Govind N, Petersen M, Fitzgerald G, King-Smith D, Andzelm J (2003) A generalized synchronous transit method for transition state location. Comput Mater Sci 28:250–258

    Article  CAS  Google Scholar 

Download references

Funding

This work was supported by the National Natural Science Foundation of China (Grant No. 52175123).

Author information

Authors and Affiliations

  1. Zhengzhou Railway Vocational Technical College, Zhengzhou, 450052, China

    Xian Li, Yanze Li & Yijun Wang

  2. Henan Intelligent Safety Engineering Research Center for Rail Transit, Zhengzhou, 450018, China

    Yijun Wang

Authors
  1. Xian Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yanze Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yijun Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

XAL conducted molecular dynamics simulation studies, participated in data comparison and drafted manuscripts. YZL participated in the design of the study and conducted statistical analysis. YJW conceived the study, participated in its design and coordination, and helped draft the manuscript. All authors read and approved the final manuscript.

Corresponding author

Correspondence to Yijun Wang.

Ethics declarations

Ethics approval and consent to participate

Not applicable.

Consent for publication

Not applicable.

Competing interests

The authors declare no competing interests.

Additional information

Publisher’s Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Li, X., Li, Y. & Wang, Y. Adsorption of Ca on borophene for potential anode for Ca-ion batteries. J Mol Model 29, 308 (2023). https://doi.org/10.1007/s00894-023-05714-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00894-023-05714-1

Keywords

Search

Navigation