Skip to main content
SpringerLink
Log in

Pd-doped h-BN monolayer: a promising gas scavenger for SF6 insulation devices

  • Published:
Adsorption Aims and scope Submit manuscript

Abstract

h-BN monolayer as a novel 2D nanomaterial has raised great attention for sensing application in recent years. In this work, we using DFT method investigate the Pd-doping behavior on the pristine h-BN monolayer as well as related adsorption and sensing performance upon three SF6 decomposed species to explore its sensing potential. Our results indicate that n-typing doping is identified after Pd atom is doped on the h-BN monolayer, forming a novel chemical bond of Pd–N with length of 2.16 Å. The adsorption performance of Pd–BN monolayer upon SF6 decomposed species is in order as SOF2 > SO2 > SO2F2, with Ead of 0.94, 0.83 and 0.48 eV, respectively. After gas adsorption, the bandgap of Pd–BN monolayer is remarkably changed, making it possible for use of a resistance-type gas sensor. The sensitivity is obtained as − 41.04%, − 108.14% and 2.55% for SO2, SOF2 and SO2F2 systems, respectively, which implies the superior sensing behavior upon SOF2 at room temperature. Our work is meaningful to propose a novel sensing nanomaterial for detection of SF6 decomposed species, bridging the distance to evaluate the operation status of SF6 insulation devices.

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

Similar content being viewed by others

References

  • Banerjee, P., Pathak, B., Ahuja, R., Das, G.P.: First principles design of Li functionalized hydrogenated h-BN nanosheet for hydrogen storage. Int. J. Hydrog. Energy 41(32), 14437–14446 (2016)

    CAS  Google Scholar 

  • Bhimanapati, G.R., Lin, Z., Meunier, V., Jung, Y., Cha, J., Das, S., Xiao, Di, Son, Y., Strano, M.S., Cooper, V.R.: Recent advances in two-dimensional materials beyond graphene. ACS Nano 9(12), 11509–11539 (2015)

    CAS  PubMed  Google Scholar 

  • Chang, C.W., Fennimore, A.M., Afanasiev, A., Okawa, D., Ikuno, T., Garcia, H., Li, D., Majumdar, A., Zettl, A.: Isotope effect on the thermal conductivity of boron nitride nanotubes. Phys. Rev. Lett. 97(8), 085901 (2006)

    CAS  PubMed  Google Scholar 

  • Chen, W., Zhou, Qu, Gao, T., Xiaoping, Su: Pd-doped SnO2-based sensor detecting characteristic fault hydrocarbon gases in transformer oil. J. Nanomater.ls 1, 2527–2531 (2013)

    Google Scholar 

  • Cui, H., Zhang, X., Chen, D.: Borophene: a promising adsorbent material with strong ability and capacity for SO2 adsorption. Appl. Phys. A 124(9), 636 (2018)

    Google Scholar 

  • Cui, H., Zhang, G., Zhang, X., Tang, J.: Rh-doped MoSe2 as toxic gas scavenger: a first-principles study. Nanoscale Adv. 1, 772–780 (2019a)

    CAS  Google Scholar 

  • Cui, H., Zhang, G., Zhang, X., Tang, J.: Pd-doped MoS2 monolayer: a promising candidate for DGA in transformer oil based on DFT method. Appl. Surf. Sci. 470, 1035–1042 (2019b)

    CAS  Google Scholar 

  • Cui, H., Liu, T., Zhang, Y., Zhang, X.: Ru-InN monolayer as a gas scavenger to guard the operation status of SF6 insulation devices: a first-principles theory. IEEE Sens. J. 19(13), 5249–5255 (2019c)

    CAS  Google Scholar 

  • Cui, H., Chen, D., Zhang, Y., Zhang, X.: Dissolved gas analysis in transformer oil using Pd catalyst decorated MoSe2 monolayer: a first-principles theory. Sustain. Mater. Technol. 20, e00094 (2019d)

    CAS  Google Scholar 

  • Cui, H., Chen, D., Yan, C., Zhang, Y., Zhang, X.: Repairing the N-vacancy in an InN monolayer using NO molecules: a first-principles study. Nanoscale Adv. 1(5), 2003–2008 (2019e)

    CAS  Google Scholar 

  • Cui, H., Zhang, X., Chen, D., Tang, J.: Pt & Pd decorated CNT as a workable media for SOF2 sensing: a DFT study. Appl. Surf. Sci. 471, 335–341 (2019f)

    CAS  Google Scholar 

  • Cui, H., Zhang, X., Li, Yi, Chen, D., Zhang, Y.: First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger. Appl. Surf. Sci. 494, 859–866 (2019g)

    CAS  Google Scholar 

  • Cui, H., Yan, C., Jia, P., Cao, W.: Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: a first-principles study. Appl. Surf. Sci. 512, 145759 (2020a)

    CAS  Google Scholar 

  • Cui, H., Jia, P., Peng, X.: Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: a first-principles study. Appl. Surf. Sci. 513, 145863 (2020b)

    CAS  Google Scholar 

  • Das, N.K., Shoji, T.: A density functional study of atomic oxygen and water molecule adsorption on Ni(111) and chromium-substituted Ni(111) surfaces. Appl. Surf. Sci. 258(1), 442–447 (2011)

    CAS  Google Scholar 

  • Delley, B.: From molecules to solids with the DMol3 approach. J. Chem. Phys. 113(18), 7756–7764 (2000)

    CAS  Google Scholar 

  • Gao, M., A Lyalin, T Taketsugu. CO oxidation on h-BN supported Au atom[J]. Journal of Chemical Physics, 2013, 138 (3): 405–1.

  • Grimme, S.: Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27(15), 1787–1799 (2006)

    CAS  PubMed  Google Scholar 

  • Gui, Y., Li, W., He, X., Ding, Z., Tang, C., Lingna, Xu: Adsorption properties of pristine and Co-doped TiO2 (1 0 1) toward dissolved gas analysis in transformer oil. Appl. Surf. Sci. 507, 145163 (2020)

    CAS  Google Scholar 

  • Guo, Y., Chen, Z., Wangxi, Wu, Liu, Y., Zhou, Z.: Adsorption of NOx (x = 1, 2) gas molecule on pristine and B atom embedded γ-graphyne based on first-principles study. Appl. Surf. Sci. 455, 484–491 (2018a)

    CAS  Google Scholar 

  • Guo, Y., Zhang, Y., Wangxi, Wu, Liu, Y., Zhou, Z.: Transition metal (Pd, Pt, Ag, Au) decorated InN monolayer and their adsorption properties towards NO2: density functional theory study. Appl. Surf. Sci. 455, 106–114 (2018b)

    CAS  Google Scholar 

  • Hao, C., Xiaoxing, Z., Jun, Z., Ying, Z. 2019. Nanomaterials-based gas sensors of SF6 decomposed species for evaluating the operation status of high-voltage insulation devices: a review. In High Voltage: Institution of Engineering and Technology

  • He, X., Gui, Y., Xie, J., Liu, X., Wang, Q., Tang, C.: A DFT study of dissolved gas (C2H2, H2, CH4) detection in oil on CuO-modified BNNT. Appl. Surf. Sci. 500, 144030 (2020)

    CAS  Google Scholar 

  • Hou, C., Li, J., Huo, D., Luo, X., Dong, J., Yang, M., Shi, X.: A portable embedded toxic gas detection device based on a cross-responsive sensor array. Sens. Actuators B 161(1), 244–250 (2012)

    CAS  Google Scholar 

  • Ju, W., Li, T., Su, X., Li, H., Li, X., Ma, D.: Au cluster adsorption on perfect and defective MoS2 monolayers: structural and electronic properties. Phys. Chem. Chem. Phys. 19, 20735 (2017)

    CAS  PubMed  Google Scholar 

  • Kuang, A., Zhou, T., Wang, G., Li, Y., Gang, Wu, Yuan, H., Chen, H., Yang, X.: Dehydrogenation of ammonia borane catalyzed by pristine and defective h-BN sheets. Appl. Surf. Sci. 362, 562–571 (2016)

    CAS  Google Scholar 

  • Liu, D., Gui, Y., Ji, C., Tang, C., Zhou, Q., Li, J., Zhang, X.: Adsorption of SF6 decomposition components over Pd (1 1 1): a density functional theory study. Appl. Surf. Sci. 465, 172–179 (2019)

    CAS  Google Scholar 

  • Ma, Y., Dai, Y., Guo, M., Niu, C., Lu, J., Huang, B.: Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers. Phys. Chem. Chem. Phys. 13(34), 15546 (2011)

    CAS  PubMed  Google Scholar 

  • Ma, D., Wang, Q., Li, T., He, C., Ma, B., Tang, Y., Zhansheng, Lu, Yang, Z.: Repairing sulfur vacancies in the MoS2 monolayer by using CO, NO and NO2 molecules. J. Mater. Chem. C 4(29), 7093–7101 (2016)

    CAS  Google Scholar 

  • Ma, D., Zhang, J., Tang, Y., Fu, Z., Yang, Z., Lu, Z.: Repairing single and double atomic vacancies in a C3N monolayer with CO or NO molecules: a first-principles study. Phys. Chem. Chem. Phys. 20(19), 13517 (2018)

    CAS  PubMed  Google Scholar 

  • Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13(12), 5188–5192 (1976)

    Google Scholar 

  • Neek-Amal, M., Beheshtian, J., Sadeghi, A., Michel, K.H., Peeters, F.M.: Boron nitride monolayer: a strain-tunable nanosenso. J. Phys. Chem. C 117(25), 13261–13267 (2013)

    CAS  Google Scholar 

  • Novoselov, K.S., Jiang, D., Schedin, F., Booth, T.J., Khotkevich, V.V., Morozov, S.V., Geim, A.K.: Two-dimensional atomic crystals. Proc. Natl. Acad. Sci. USA 102(30), 10451 (2005)

    CAS  PubMed  PubMed Central  Google Scholar 

  • Pakdel, A., Zhi, C., Bando, Y., Nakayama, T., Golberg, D.: Boron nitride nanosheet coatings with controllable water repellency. ACS Nano 5(8), 6507–6515 (2011)

    CAS  PubMed  Google Scholar 

  • Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996)

    CAS  PubMed  Google Scholar 

  • Qi, L., Wang, Y., Shen, L., Wu, Y.: Chemisorption-induced n-doping of MoS2 by oxygen. Appl. Phys. Lett. 108(6), 3768 (2016)

    Google Scholar 

  • Shinkai, H., Goshima, H., Yashima, M.: A study on condition assessment method of gas-insulated switchgear. Part II. Influence of moisture in the SF6, detection of a partial discharge on a spacer, repetition discharge and overheating by incomplete contact. Electr. Eng. Jpn 176(2), 22–30 (2011)

    Google Scholar 

  • Taherpour, A.A., Rezaei, O., Shahri, Z., Jalilian, J., Jamshidi, M., Zolfaghar, N.: First principles studies of electronic and optical properties of helium adsorption on Sc-doped BN monolayer. J. Iran. Chem. Soc. 12(11), 1983–1990 (2015)

    CAS  Google Scholar 

  • Verlag, S.: Semiconductor physical electronics. Semicond. Phys.l Electron. 28(3), 363–364 (2006)

    Google Scholar 

  • Vilé, G., Albani, D., Nachtegaal, M., Chen, Z., Dontsova, D., Antonietti, M., López, N., Pérez-Ramírez, J.: A stable single-site palladium catalyst for hydrogenations. Angew. Chem. Int. Ed. 54(38), 11265–11269 (2015)

    Google Scholar 

  • Wang, X., Zhi, C., Li, L., Zeng, H., Li, C., Mitome, M., Golberg, D., Bando, Y.: “Chemical blowing” of thin-walled bubbles: high-throughput fabrication of large-area, few-layered BN and Cx-BN nanosheets. Adv. Mater. 23(35), 4072–4076 (2011)

    CAS  PubMed  Google Scholar 

  • Wang, Y., Gui, Y., Ji, C., Chao Tang, Qu, Zhou, J.L., Zhang, X.: Adsorption of SF6 decomposition components on Pt3-TiO2 (1 0 1) surface: a DFT study. Appl. Surf. Sci. 459, 242–248 (2018)

    CAS  Google Scholar 

  • Yang, A.D., Wang, D.W., Wang, X.H., Chu, J.F., Lv, P.L., Liu, Y., Rong, M.Z.: Phosphorene: a promising candidate for highly sensitive and selective SF6 decomposition gas sensors. IEEE Electron. Device Lett. 38(7), 963–966 (2017)

    CAS  Google Scholar 

  • Yuan, T., Ruan, J., Peng, C., Sun, H., Pang, Y., Yang, J., Ma, Z.-F., Zheng, S.: 3D red phosphorus/sheared CNT sponge for high performance lithium-ion battery anodes. Energy Storage Mater. 13, 267–273 (2018)

    Google Scholar 

  • Zhang, X., Gui, Y., Dai, Z.: A simulation of Pd-doped SWCNTs used to detect SF6 decomposition components under partial discharge. Appl. Surf. Sci. 315(10), 196–202 (2014)

    CAS  Google Scholar 

  • Zhang, X., Yu, L., Wu, X., Hu, W.: Experimental sensing and density functional theory study of H2S and SO2 adsorption on Au-modified graphene. Adv. Sci. 2, 1500101 (2015)

    Google Scholar 

  • Zhang, X., Hou, L., Ciesielski, A., Samorì, P.: 2D materials beyond graphene for high-performance energy storage applications. Adv. Energy Mater. 6, 1600671 (2016)

    Google Scholar 

  • Zhou, M., Lu, Y.H., Cai, Y.Q., Zhang, C., Feng, Y.P.: Adsorption of gas molecules on transition metal embedded graphene: a search for high-performance graphene-based catalysts and gas sensors. Nanotechnology 22(38), 385502 (2011)

    PubMed  Google Scholar 

  • Zhou, X., Chu, W., Zhou, Y., Sun, W., Xue, Y.: DFT simulation on H2 adsorption over Ni-decorated defective h-BN nanosheets. Appl. Surf. Sci. 439, 246–253 (2018)

    CAS  Google Scholar 

Download references

Acknowledgement

We acknowledge the financial support from Science and technology projects of Guangxi Power Grid Co., Ltd (No. GXKJXM20170462 and GXKJXM20190601).

Author information

Authors and Affiliations

  1. Electric Power Research Institute of Guangxi Power Grid Co., Ltd., Nanning, 530023, China

    Shouxiao Ma, Dajian Li, Xiajin Rao, Xiaofei Xia, Yi Su & Yufeng Lu

Authors
  1. Shouxiao Ma
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Dajian Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Xiajin Rao
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Xiaofei Xia
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yi Su
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Yufeng Lu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Shouxiao Ma.

Ethics declarations

Conflict of interest

The authors declare 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

Ma, S., Li, D., Rao, X. et al. Pd-doped h-BN monolayer: a promising gas scavenger for SF6 insulation devices. Adsorption 26, 619–626 (2020). https://doi.org/10.1007/s10450-020-00226-3

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10450-020-00226-3

Keywords

Search

Navigation