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First-principles study of H2 adsorption mechanism on defective MoSe2/graphene heterostructures

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Abstract

Recently, as a promising energy carrier, hydrogen attracted intensive research interest. In the present work, the spin-polarized density-functional theory (DFT) is applied to investigate the adsorption of hydrogen-gas molecules on six different adsorbents: (1) MoSe2 monolayer (ML) with single vacancy of Mo; (2) Mn-doped MoSe2 ML at either Mo or Se site; (3) MoSe2:VMo/graphene heterostructure; and (4) MoSe2:Mn/graphene heterostructure. MoSe2:VMo/graphene heterostructure showed the highest adsorption energy of − 0.41 eV, but H2 molecule exhibits chemisorption associated with dissociation which qualify it for gas sensing applications. MoSe2:Mn doping Se site stands prone to be the best candidate for H2 storage. The energy adsorption of H2 molecule on top of Mn site is Eads = − 0.28 eV. The desorption is shown to cost an energy of about 0.36 eV. Furthermore, the uptake capacity can further be enhanced by increasing the doping concentration of Mn (e.g., MoSe2:2Mn@2Se was tested and found to reach 2.9% wt).

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References

  1. B. Sorensen, G. Spazzafumo, Hydrogen and Fuel Cells, 3rd edn. (Elsevier, Holland, 2018)

    Google Scholar 

  2. B.C. Tashie-Lewis, S.G. Nnabuife, Chem. Eng. J. Adv. 8, 100172 (2021)

    Article  CAS  Google Scholar 

  3. H. Li, X. Cao, Y. Liu, Y. Shao, Z. Nan, L. Teng, W. Peng, J. Bian, Energy Rep. 8, 6258 (2022)

    Article  Google Scholar 

  4. L. Najafi, S. Bellani, R. Oropesa-Nuñez, A. Ansaldo, M. Prato, A.E. Del Rio Castillo, F. Bonaccorso, Adv. Energy Mater. 8, 1703212 (2018)

    Article  Google Scholar 

  5. Z. Liu, N. Li, H. Zhao, Y. Du, J. Mater. Chem. A 3, 19706 (2015)

    Article  CAS  Google Scholar 

  6. S. Mao, Z. Wen, S. Ci, X. Guo, K. Ostrikov, J. Chen, Small 11, 414 (2015)

    Article  CAS  Google Scholar 

  7. B. Qu, C. Li, C. Zhu, S. Wang, X. Zhang, Y. Chen, Nanoscale 8, 16886 (2016)

    Article  CAS  Google Scholar 

  8. D.K. Sharma, S. Kumar, S. Auluck, Int. J. Hydrogen Energy 43, 23126 (2018)

    Article  CAS  Google Scholar 

  9. J. Hafner, J. Comput. Chem. 29, 2044 (2008)

    Article  CAS  Google Scholar 

  10. M. Ernzerhof, G.E. Scuseria, J. Chem. Phys. 110, 5029 (1999)

    Article  CAS  Google Scholar 

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

    Article  Google Scholar 

  12. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    Article  Google Scholar 

  13. G. Henkelman, A. Arnaldsson, H. Jónsson, Comput. Mater. Sci. 36, 354 (2006)

    Article  Google Scholar 

Download references

Acknowledgments

The authors are indebted to the National Water and Energy Center (NWEC) at the UAE University for the financial support (Grants numbers: 31R145 and 12R125).

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Authors and Affiliations

  1. Department of Physics, College of Science, UAE University, P.O. Box 15551, Al-Ain, United Arab Emirates

    Wadha Alfalasi & Nacir Tit

  2. National Water and Energy Centre, UAE University, P.O. Box 15551, Al-Ain, United Arab Emirates

    Wadha Alfalasi & Nacir Tit

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  1. Wadha Alfalasi
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  2. Nacir Tit
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Correspondence to Nacir Tit.

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Alfalasi, W., Tit, N. First-principles study of H2 adsorption mechanism on defective MoSe2/graphene heterostructures. MRS Advances 8, 365–370 (2023). https://doi.org/10.1557/s43580-022-00485-y

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  • DOI: https://doi.org/10.1557/s43580-022-00485-y

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