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Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study

journal contribution
submitted on 2024-01-22, 09:50 and posted on 2024-01-23, 07:18 authored by Farhad Keivanimehr, Sajjad Habibzadeh, Alireza Baghban, Amin Esmaeili, Ahmad Mohaddespour, Amin Hamed Mashhadzadeh, Mohammad Reza Ganjali, Mohammad Reza Saeb, Vanessa Fierro, Alain Celzard

Molybdenum disulfide (MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS2 electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS2 and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS2/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS2 with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS2. In addition, the energy barrier of HER process was calculated lower in MoS2/CNT, 0.024 eV, than in the MoS2 monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS2.

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Published in: Scientific Reports
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Additional institutions affiliated with: School of Engineering Technology and Industrial Trades - CNAQ (-2022)

The University of Doha for Science and Technology replaced the now-former College of the North Atlantic-Qatar after an Amiri decision in 2022. UDST has become and first national applied University in Qatar; it is also second national University in the country.



  • English


Springer Nature

Publication Year

  • 2021

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This Item is licensed under the Creative Commons Attribution 4.0 International License.

Institution affiliated with

  • University of Doha for Science and Technology
  • College of Engineering and Technology - UDST

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