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Activating Honeycomb Borophene for Efficient Hydrogen Evolution via Substrate-Induced p-Band Center Modulation
Wenjun Tang1, Haiyuan Chen1, Xiaobin Niu1
1School of Materials and Energy, University of Electronic Science and Technology of China, Chengdu 611731, P. R. China.
ACS Applied Materials & Interfaces
|September 19, 2025
Summary
A novel 2D heterostructure enhances borophene
Area of Science:
- Materials Science
- Catalysis
- Computational Chemistry
Background:
- Developing efficient and stable electrocatalysts for the hydrogen evolution reaction (HER) is critical for sustainable hydrogen production.
- Two-dimensional (2D) honeycomb borophene (hc-B) shows promise but suffers from poor stability due to its electron-deficient nature.
Purpose of the Study:
- To investigate a donor-acceptor hc-B/V2CS2 heterostructure for enhanced HER catalysis.
- To assess the stability and catalytic performance of the proposed heterostructure.
Main Methods:
- First-principles calculations were used to study the electronic and catalytic properties.
- Machine learning-accelerated molecular dynamics simulations in explicit water validated structural integrity and aqueous tolerance.
Main Results:
- The hc-B/V2CS2 heterostructure demonstrated exceptional stability and aqueous tolerance.
- The catalyst exhibited near-thermoneutral hydrogen adsorption Gibbs free energy, outperforming Pt and MoS2 S-edge.
- Substrate-induced modulation of the boron p-band center enhanced HER activity via interfacial orbital hybridization.
Conclusions:
- The V2CS2 substrate stabilizes hc-B and optimizes its electronic properties for HER.
- Substrate engineering and interfacial electronic tuning are effective strategies for designing advanced 2D HER catalysts.
Keywords:
MXeneboron allotropeselectrochemical catalysisfirst-principle calculationsinterfacial hybridizationMore Related Videos
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