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Strain and defect engineered monolayer Ni-MoS2 for pH-universal hydrogen evolution catalysis.

Dan Liang1, Yong-Wei Zhang, Pengfei Lu

  • 1State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China. photon.bupt@gmail.com.

Nanoscale
|October 2, 2019
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Summary

We designed a new Ni-MoS2 catalyst for sustainable hydrogen fuel production. This catalyst shows superior performance in the hydrogen evolution reaction (HER) compared to MoS2, offering a low-cost, high-performance alternative.

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Area of Science:

  • Materials Science
  • Catalysis
  • Renewable Energy

Background:

  • Sustainable hydrogen fuel production is crucial for a green economy.
  • Noble metal catalysts for the hydrogen evolution reaction (HER) are expensive and scarce.
  • Developing low-cost, efficient catalysts is a key research area.

Purpose of the Study:

  • To design and investigate a novel monolayer transition metal compound, Ni-MoS2, for enhanced HER catalytic performance.
  • To optimize the catalytic activity of Ni-MoS2 using strain engineering and defect control.
  • To elucidate the underlying mechanisms and kinetics of HER on Ni-MoS2.

Main Methods:

  • First-principles calculations were employed to design and analyze the Ni-MoS2 catalyst.
  • The Gibbs free energy of hydrogen adsorption (ΔGH) was calculated as a descriptor for HER activity.
  • Strain effects and sulfur (S) vacancy concentrations were systematically studied to optimize ΔGH.
  • Reaction mechanisms (Volmer-Heyrovsky, Volmer-Tafel) and alkaline HER kinetics were investigated.

Main Results:

  • Ni-MoS2 exhibits a near-zero ΔGH (∼0 eV) at 11%-12% biaxial strain, outperforming MoS2.
  • Straining Ni-MoS2 induces a semiconductor-to-metal transition, enhancing charge transfer and HER performance.
  • Optimal ΔGH is achieved with only ∼2.5% S vacancies, significantly lower than the ∼12.5% required for MoS2.
  • Ni-MoS2 demonstrates enhanced conductivity and reduced kinetic energy barriers for alkaline HER, particularly the water dissociation step.

Conclusions:

  • The designed monolayer Ni-MoS2 is a highly promising catalyst for the hydrogen evolution reaction.
  • Ni-MoS2 offers superior HER activity, low-cost potential, and pH-universal applicability compared to MoS2.
  • This work provides a pathway for developing advanced catalysts for sustainable hydrogen production.