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Updated: Jan 15, 2026
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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
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Effect of B/N Doping on Enhanced Hydrogen Storage in Transition Metal-Modified Graphene: A First-Principles DFT Study
Qian Nie1, Lei Wang1, Ye Chen1
1School of Mechanical and Power Engineering, Nanjing Tech University, Nanjing 211816, China.
Materials (Basel, Switzerland)
|October 16, 2025
Summary
Boron-doped graphene modified with scandium, titanium, or vanadium shows enhanced hydrogen storage. Scandium-modified boron-doped graphene demonstrates superior reversible hydrogen storage capabilities.
Area of Science:
- Materials Science
- Energy Storage
- Computational Chemistry
Background:
- Hydrogen energy is a promising green energy source due to its high energy density and clean combustion.
- Efficient hydrogen storage is crucial for the development of a hydrogen economy.
- Graphene-based materials are being investigated for their potential in hydrogen storage applications.
Purpose of the Study:
- To investigate the role of boron (B) and nitrogen (N) doping in modulating the hydrogen binding properties of transition metal-modified graphene.
- To evaluate the hydrogen storage performance of scandium (Sc), titanium (Ti), and vanadium (V) modified B-doped graphene.
- To understand the adsorption mechanism of hydrogen molecules on these modified graphene systems.
Main Methods:
- First-principles density functional theory (DFT) calculations were employed.
- The binding energies of transition metals (Sc, Ti, V) on B-doped graphene were calculated.
- The hydrogen adsorption capacity and energies on the modified graphene systems were evaluated.
Main Results:
- Boron doping creates an electron-deficient state in graphene, enhancing interactions with transition metals.
- Sc, Ti, and V showed significantly higher binding energies on B-doped graphene compared to pure graphene.
- The Sc-, Ti-, and V-modified B-doped graphene systems demonstrated stable adsorption of multiple H2 molecules, with Sc-modified exhibiting the best performance.
Conclusions:
- Transition metal-modified B-doped graphene presents a promising platform for efficient hydrogen storage.
- Scandium-modified B-doped graphene shows superior reversible hydrogen storage characteristics.
- Orbital interactions and polarization effects are key mechanisms governing hydrogen adsorption in these systems.
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