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Updated: Jun 15, 2026
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Hydrogen storage behavior of one-dimensional TiBx chains.
Fen Li1, Jijun Zhao, Zhongfang Chen
1Laboratory of Materials Modification by Laser, Electron, and Ion Beams, College of Advanced Science and Technology, Dalian University of Technology, Dalian, People's Republic of China.
Nanotechnology
|March 9, 2010
Summary
Titanium-boron (TiB) chains show promise for hydrogen storage. TiB(5) chains exhibit optimal stability and can store hydrogen molecules with ideal binding energies, reaching a capacity of 7.3 wt%.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Hydrogen storage is crucial for clean energy technologies.
- Developing stable and efficient materials for hydrogen storage remains a significant challenge.
- One-dimensional nanostructures offer unique properties for material applications.
Purpose of the Study:
- To investigate the potential of one-dimensional titanium-boron (TiB(x)) chains for hydrogen storage.
- To identify the most stable TiB(x) configuration for optimal hydrogen adsorption.
- To evaluate the hydrogen storage capacity and binding energies of promising TiB(x) structures.
Main Methods:
- Computational modeling and simulation.
- Density Functional Theory (DFT) calculations were employed.
- Analysis of formation energy, binding energy, and charge transfer.
Main Results:
- A series of one-dimensional TiB(x) (x = 2-6) chains were designed and analyzed.
- TiB(5) was identified as the most energetically favorable configuration, exhibiting the lowest heat of formation and highest binding energy.
- Each Ti atom in the TiB(5) chain can adsorb four hydrogen molecules, achieving a storage capacity of 7.3 wt% with an average binding energy of 43.7 kJ mol(-1)/H(2).
Conclusions:
- TiB(5) chains demonstrate excellent potential as a material for efficient hydrogen storage.
- The strong binding of hydrogen molecules is attributed to charge transfer and Kubas sigma-H(2) interactions between H(2) and Ti atoms.
- These findings suggest TiB(5) chains are a promising candidate for future hydrogen storage applications.
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