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Updated: Jun 6, 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
Titanium-capped carbon chains as promising new hydrogen storage media
Chun-Sheng Liu1, Hui An, Zhi Zeng
1Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China.
Physical Chemistry Chemical Physics : PCCP
|December 8, 2010
Summary
Titanium-capped carbon atomic chains show promise for hydrogen storage. These structures can adsorb multiple hydrogen molecules, offering a potential pathway for developing advanced hydrogen storage materials.
Area of Science:
- Materials Science
- Chemistry
- Physics
Background:
- Hydrogen storage is crucial for clean energy technologies.
- Developing high-capacity and stable hydrogen storage materials remains a significant challenge.
- Carbon-based nanomaterials are being explored for their potential in hydrogen storage applications.
Purpose of the Study:
- To investigate the hydrogen storage capacity of titanium-capped sp carbon atomic chains.
- To understand the interaction between hydrogen molecules and titanium-carbon complexes.
- To explore the potential of one-dimensional carbon structures for high-capacity hydrogen storage.
Main Methods:
- First-principles density functional theory calculations were employed.
- The stability of titanium-carbon complexes (TiC(n)) was analyzed.
- The adsorption of hydrogen molecules (H2) on Ti atoms via Kubas interactions was studied.
- The influence of carbon chain structure (polyne vs. cumulene) on hydrogen adsorption was examined.
Main Results:
- Titanium (Ti) atoms form stable complexes with carbon atomic chains (TiC(n)) through d-p hybridization.
- The number of adsorbed H2 molecules depends on the carbon chain type: polyyne (even n) chains hold up to five H2, while cumulene (odd n) chains hold up to six H2.
- A TiC(5) chain terminated on a C(20) fullerene demonstrated optimal hydrogen storage with a binding energy of 0.52 eV per H2 molecule.
Conclusions:
- Titanium-capped sp carbon atomic chains are promising candidates for hydrogen storage media.
- The adsorption capacity is tunable based on the carbon chain structure.
- This research opens avenues for designing novel, high-capacity hydrogen storage materials using one-dimensional carbon structures.
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