Skip to main content

Advertisement

SpringerLink
Log in

Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

The adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunctions have been studied, and the oxygen reduction reaction processes have been simulated. The five intermediates, O, OH, O2, OOH and H2O, all tend to adsorb on the vacancy sites of the bismuthene, with adsorption energies of − 4.42 eV, − 3.48 eV, − 2.08 eV, − 1.94 eV and − 0.25 Ev, respectively. The adsorption energies of intermediates adsorbed on the bismuthene side in the heterojunction interspace decrease to − 4.31 eV, − 3.15 eV, − 1.60 eV, − 0.93 eV and 0.64 eV, respectively, resulting from space confinement effect. For oxygen reduction reaction, both bismuthene and graphene/bismuthene heterojunction show certain catalytic activity. The free energy changes of each step are negative, showing a spontaneous trend of reaction on the bismuthene. While both two-electron and four-electron processes exist on the bismuthene, there are solely four-electron processes that exist on the heterojunction, avoiding the production of H2O2 which is detrimental to the catalyst and the proton exchange membrane.

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
Fig. 8
Fig. 9

Similar content being viewed by others

Data availability

All data generated or analyzed during this study are included in this published article.

References

  1. Liu X, Li L, Meng C, Han Y (2012) Palladium nanoparticles/defective graphene composites as oxygen reduction electrocatalysts: a first-principles study. J Phys Chem C 116:2710–2719

    Article  CAS  Google Scholar 

  2. Neergat M, Shukla AK, Gandhi KS (2001) Platinum-based alloys as oxygen–reduction catalysts for solid–polymer–electrolyte direct methanol fuel cells. J Appl Electrochem 31:373–378

    Article  CAS  Google Scholar 

  3. Yu X, Ye S (2007) Recent advances in activity and durability enhancement of Pt/C catalytic cathode in PEMFC - Part II: degradation mechanism and durability enhancement of carbon supported platinum catalyst. J Power Sources 172:145–154

    Article  CAS  Google Scholar 

  4. 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. Science 306:666–669

    Article  CAS  Google Scholar 

  5. Qu L, Liu Y, Baek J, Dai L (2010) Nitrogen-doped graphene as efficient metal-free electrocatalyst for oxygen reduction in fuel cells. ACS Nano 4:1321–1326

    Article  CAS  Google Scholar 

  6. Li R, Wei Z, Gou X, Xu W (2013) Phosphorus-doped graphene nanosheets as efficient metal-free oxygen reduction electrocatalysts. RSC Adv 3:9978–9984

    Article  CAS  Google Scholar 

  7. Sheng ZH, Gao HL, Bao WJ, Wang FB, Xia XH (2011) Synthesis of boron doped graphene for oxygen reduction reaction in fuel cells. J Mater Chem 22:390–395

    Article  Google Scholar 

  8. Yang Z, Yao Z, Li G, Fang G, Nie H, Liu Z, Zhou X, Chen X, Huang S (2012) Sulfur-doped graphene as an efficient metal-free cathode catalyst for oxygen reduction. ACS Nano 6:205–211

    Article  CAS  Google Scholar 

  9. Choi CH, Chung MW, Kwon HC, Park SH, Woo SI (2013) B, N- and P, N-doped graphene as highly active catalysts for oxygen reduction reactions in acidic media. J Mater Chem A 1:3694–3699

    Article  CAS  Google Scholar 

  10. Sun JP, Zhou KL, Liang XD (2016) Density functional study on the adsorption characteristics of O, O-2, OH, and OOH of B-, P-doped, and B P codoped graphenes. Acta Phys Sin 65:018201

    Google Scholar 

  11. Reich ES (2014) Phosphorene excites materials scientists. Nature 506:19

    Article  Google Scholar 

  12. Pang J, Bachmatiuk A, Yin Y, Trzebicka B, Zhao L, Fu L, Mendes RG, Gemming T, Liu Z, Rummeli MH (2018) Applications of Phosphorene and Black Phosphorus in Energy Conversion and Storage Devices. Adv Energy Mater 8(8):1702093

    Article  Google Scholar 

  13. Rahman MZ, Kwong CW, Davey K, Qiao SZ (2016) 2D Phosphorene as a water splitting photocatalyst: fundamentals to applications. Energy Environ Sci 9:709–728

    Article  CAS  Google Scholar 

  14. Haldar S, Mukherjee S, Ahmed F, Singh CV (2017) A first principles study of hydrogen storage in lithium decorated defective phosphorene. Int J Hydrogen Energy 42:23018–23027

    Article  CAS  Google Scholar 

  15. Lu Z, Pang Y, Li S, Wang Y, Yang Z, Ma D, Wu R (2019) Phosphorene: a promising metal free cathode material for proton exchange membrane fuel cell. Appl Surf Sci 479:590–594

    Article  CAS  Google Scholar 

  16. Favron A, Gaufres E, Fossard F, Phaneuf-L’Heureux A, Tang NY, Levesque PL, Loiseau A, Leonelli R, Francoeur S, Martel R (2015) Photooxidation and quantum confinement effects in exfoliated black phosphorus. Nat Mater 14:826

    Article  CAS  Google Scholar 

  17. Hu Y, Sun J, Wei H, Ai M, Li Z (2020) Adsorption characteristics and oxygen reduction reactions on pristine and Pt-, Co-decorated antimonenes: a DFT-D study. New J Chem 44:1138–1146

    Article  CAS  Google Scholar 

  18. Sun H, Wang M, Zhu F, Wang G, Ma H, Xu Z, Liao Q, Lu Y, Gao C, Li Y, Liu C, Qian D, Guan D, Jia J (2017) Coexistence of topological edge state and superconductivity in bismuth ultrathin film. Nano Lett 17:3035–3039

    Article  CAS  Google Scholar 

  19. Hussain N, Liang TX, Zhang QY, Anwar T, Huang Y, Lang JL, Huang K, Wu H (2017) Ultrathin bi nanosheets with superior photoluminescence. Small 13:1701349

    Article  Google Scholar 

  20. Lu L, Liang Z, Wu L, Chen Y, Song Y, Dhanabalan SC, Ponraj JS, Dong B, Xiang Y, Xing F, Fan D, Zhang H (2018) Few-layer bismuthene: sonochemical exfoliation, nonlinear optics and applications for ultrafast photonics with enhanced stability. Laser Photonics Rev 12(1):170221

    Google Scholar 

  21. Reis F, Li G, Dudy L, Bauernfeind M, Glass S, Hanke W, Thomale R, Schafer J, Claessen R (2017) Bismuthene on a SiC substrate: a candidate for a high-temperature quantum spin Hall material. Science 357(6348):287–290

    Article  CAS  Google Scholar 

  22. Zhang S, Xie M, Li F, Yan Z, Li Y, Kan E, Liu W, Chen Z, Zeng H (2016) Semiconducting group 15 Monolayers: a broad range of band gaps and high carrier mobilities. Angew Chem Int Ed 55:1666–1669

    Article  CAS  Google Scholar 

  23. Xiao S, Wei D, Jin X (2012) Bi(111) Thin Film with Insulating Interior but Metallic Surfaces. Phys Rev Lett 109(16):166805

    Article  Google Scholar 

  24. Atkins PW (1998) Physical Chemistry, 6th edn. OxfordUniversityPress, Oxford

    Google Scholar 

  25. Norskov JK, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin JR, Bligaard T, Jonsson H (2004) Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J Phys Chem B 108:17886–17892

    Article  CAS  Google Scholar 

  26. Zhang S, Guo S, Chen Z, Wang Y, Gao H, Gomez-Herrero J, Ares P, Zamora F, Zhu Z, Zeng H (2018) Recent progress in 2D group-VA semiconductors: from theory to experiment. Chem Soc Rev 47:982–1021

    Article  CAS  Google Scholar 

  27. Kecik D, Ozcelik VO, Durgun E, Ciraci S (2019) Structure dependent optoelectronic properties of monolayer antimonene, bismuthene and their binary compound. Phys Chem Chem Phys 21:7907–7917

    Article  CAS  Google Scholar 

  28. Alvim RD, Borges I, Leitao AA (2018) Proton migration on perfect, vacant, and doped MgO (001) Surfaces: role of dissociation residual groups. J Phys Chem C 122:21841–21853

    Article  Google Scholar 

  29. Giovannetti G, Khomyakov PA, Brocks G, Kelly PJ, van den Brink J (2007) Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations. Phys Rev B Condens Matter Mater Phys 76:073103

    Article  Google Scholar 

Download references

Funding

Supported by the “National Natural Science Foundation of China” (Grant No. 61372050).

Author information

Authors and Affiliations

  1. School of Electrical and Electronic Engineering, North China Electric Power University, Beijing, 102206, People’s Republic of China

    Zhao Li, Jianping Sun, Hao Liang, Mei Ai & Jianhong Hao

Authors
  1. Zhao Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Jianping Sun
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Hao Liang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Mei Ai
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Jianhong Hao
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

ZL contributed to conceptualization, methodology, software, data curation, writing—original draft preparation. JS was involved in data curation, writing—original draft preparation, supervision, writing—reviewing and editing. HL contributed to software, visualization, investigation. MA was involved in software, validation. JH contributed to data curation, resources.

Corresponding author

Correspondence to Jianping Sun.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Publisher's Note

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

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Li, Z., Sun, J., Liang, H. et al. Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study. Theor Chem Acc 140, 103 (2021). https://doi.org/10.1007/s00214-021-02814-0

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00214-021-02814-0

Keywords

Search

Navigation