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Vacancy-Engineered Interfacial Electrons Modulation in NiCo Hydroxide/MoS2 Heterostructures for Boosted OER
Ruiqian Zhang1,2, Binbin Qian3, Dantong Zhang4
1Center For Photonics Information and Energy Materials, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, P. R. China.
Small (Weinheim an Der Bergstrasse, Germany)
|May 8, 2026
Summary
Molybdenum vacancies in nickel-cobalt hydroxide/molybdenum disulfide heterostructures significantly boost oxygen evolution reaction (OER) electrocatalyst performance for sustainable hydrogen production. This vacancy engineering optimizes electron transfer and lowers overpotential.
Area of Science:
- Materials Science
- Electrochemistry
- Catalysis
Background:
- Efficient and durable electrocatalysts are essential for sustainable hydrogen production via water electrolysis.
- Oxygen evolution reaction (OER) electrocatalysts play a critical role in this process.
- Tailoring catalyst properties at the atomic level is key to enhancing performance.
Purpose of the Study:
- To investigate the distinct roles of cationic (Mo) and anionic (S) vacancies in nickel-cobalt hydroxide/molybdenum disulfide heterostructures (NiCo/MoS2).
- To understand how these vacancies regulate interfacial electronic properties and OER performance.
- To provide insights into vacancy engineering for advanced electrocatalyst design.
Main Methods:
- Synthesis of NiCo/MoS2 heterostructures with engineered Mo and S vacancies.
- Experimental characterization of the synthesized materials.
- Theoretical analysis (e.g., DFT calculations) to understand electronic structure and reaction mechanisms.
- Electrochemical testing to evaluate OER performance (overpotential, Tafel slope) and durability.
Main Results:
- Mo vacancies significantly enhance interfacial electron transfer, improving OER kinetics.
- Mo vacancies modulate the adsorption energy of the *O intermediate, shifting the potential-determining step.
- Mo-vacancy-modified NiCo/MoS2 exhibits a low overpotential (256 mV at 10 mA cm-2) and Tafel slope (68.5 mV dec-1).
- S vacancies promote electron delocalization but offer inferior catalytic enhancement compared to Mo vacancies.
- The Mo-vacancy-modified electrode demonstrates practical application potential, achieving 1 A cm-2 at 2.11 V and stable operation for over 300 hours.
Conclusions:
- Vacancy type critically influences heterointerfacial design and electrocatalytic activity.
- Mo vacancies are pivotal for enhancing OER performance in NiCo/MoS2 heterostructures.
- This study offers a strategic direction for developing advanced electrocatalysts for water electrolysis.
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