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Updated: Jul 11, 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
Fullerene nanocage capacity for hydrogen storage
Olga V Pupysheva1, Amir A Farajian, Boris I Yakobson
1Department of Mechanical Engineering & Materials Science, Rice University, Houston, TX 77005, USA.
Nano Letters
|October 11, 2007
Summary
Endohedral fullerenes can store significant amounts of hydrogen. At high concentrations, hydrogen atoms chemisorb, and internal pressure approaches that of hydrogen metallization.
Area of Science:
- Materials Science
- Physical Chemistry
- Nanotechnology
Background:
- Fullerene nanocages offer unique structures for encapsulating guest molecules.
- Hydrogen storage is a critical challenge for clean energy technologies.
Purpose of the Study:
- To model and investigate the hydrogen storage capacity of endohedral fullerenes (Hn@Ck).
- To determine the maximum hydrogen content and stability within fullerene cages.
- To estimate the internal hydrogen pressure and its relation to cage structure.
Main Methods:
- Density Functional Theory (DFT) calculations to model hydrogen-fullerene interactions.
- Ab initio molecular dynamics simulations to study cage breaking mechanisms.
- Theoretical estimation of internal hydrogen pressure.
Main Results:
- Chemisorption of hydrogen atoms on the inner fullerene surface occurs at high encapsulation levels.
- A C60 cage can stably encapsulate up to 58 hydrogen atoms.
- Internal hydrogen pressure reaches values close to those required for hydrogen metallization.
- A general relationship between internal pressure and C-C bond elongation was established.
Conclusions:
- Endohedral fullerenes demonstrate promising potential for high-density hydrogen storage.
- The chemisorption and internal pressure effects are key factors in determining storage capacity.
- The findings provide a framework for designing larger carbon nanocages for efficient hydrogen storage.
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