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Published on: August 2, 2012
First-principles study of hydrogen storage on Li12C60
Qiang Sun1, Puru Jena, Qian Wang
1INEST Group, Research Center, Philip Morris USA, Richmond, Virginia 23234, USA. qsun@vcu.edu
Journal of the American Chemical Society
|July 27, 2006
Summary
Lithium-coated fullerenes show promise for hydrogen storage, offering high capacity and stability. This breakthrough could advance the hydrogen economy by enabling efficient and practical hydrogen storage solutions.
Area of Science:
- Materials Science
- Computational Chemistry
- Energy Storage
Background:
- Developing solid-state materials for hydrogen storage is crucial for a sustainable hydrogen economy.
- Existing materials often fail to meet requirements for high storage density, ambient conditions, and fast kinetics.
- Previous research on metal-coated fullerenes faced challenges with metal atom clustering.
Purpose of the Study:
- To investigate the potential of lithium-coated fullerenes for efficient hydrogen storage.
- To determine if lithium coating overcomes the metal atom clustering issue seen in other metal-fullerene systems.
- To assess the stability and hydrogen binding properties of Li(12)C(60) clusters.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- The stability of isolated Li(12)C(60) clusters was analyzed.
- Hydrogen storage capacity and binding energy were calculated.
- The structural integrity of interacting Li(12)C(60) clusters (dimers) was examined.
Main Results:
- Li-coated fullerenes (Li(12)C(60)) do not exhibit metal atom clustering.
- These clusters are highly stable and can store up to 120 hydrogen molecules.
- A favorable binding energy of 0.075 eV/H(2) was determined for hydrogen storage.
- The structural integrity of Li(12)C(60) clusters is maintained in aggregated forms.
Conclusions:
- Lithium-coated fullerenes present a viable pathway for advanced hydrogen storage materials.
- The Li(12)C(60) system demonstrates high gravimetric and volumetric hydrogen storage potential.
- These findings support the development of materials based on Li(12)C(60) building blocks for practical hydrogen storage applications.
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