Zhiliang Chai
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Research Subjects
Research Interests
Zhiliang Chai has a total of 4 co-authors. Here are the top co-authors by number of shared publications:
- Congcong Liang
College of Chemical Engineering, Shenyang University of Chemical Technology, Shenyang 110142, China
1 shared publication - Lili Liu
School of Semiconductor and Physics, North University of China, Taiyuan 030051, China
1 shared publication - Qiang Wang
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
1 shared publication - Yan Liu
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
1 shared publication
Latest Publications
- Open Access
Insight into the Reversible Hydrogen Storage of Titanium-Decorated Boron-Doped C20 Fullerene: A Theoretical Prediction
Hydrogen storage has been a bottleneck factor for the application of hydrogen energy. Hydrogen storage capacity for titanium-decorated boron-doped C20 fullerenes has been investigated using the density functional theory. Different boron-doped C20 fullerene absorbents are examined to avoid titanium atom clustering. According to our research, with three carbon atoms in the pentagonal ring replaced by boron atoms, the binding interaction between the Ti atom and C20 fullerene is stronger than the cohesive energy of titanium. The calculated results revealed that one Ti atom can reversibly adsorb four H2 molecules with an average adsorption energy of −1.52 eV and an average desorption temperature of 522.5 K. The stability of the best absorbent structure with a gravimetric density of 4.68 wt% has been confirmed by ab initio molecular dynamics simulations. These findings suggest that titanium-decorated boron-doped C20 fullerenes could be considered as a potential candidate for hydrogen storage devices.
Open AccessInsight into the Reversible Hydrogen Storage of Titanium-Decorated Boron-Doped C20 Fullerene: A Theoretical Prediction
Hydrogen storage has been a bottleneck factor for the application of hydrogen energy. Hydrogen storage capacity for titanium-decorated boron-doped C20 fullerenes has been investigated using the density functional theory. Different boron-doped C20 fullerene absorbents are examined to avoid titanium atom clustering. According to our research, with three carbon atoms in the pentagonal ring replaced by boron atoms, the binding interaction between the Ti atom and C20 fullerene is stronger than the cohesive energy of titanium. The calculated results revealed that one Ti atom can reversibly adsorb four H2 molecules with an average adsorption energy of −1.52 eV and an average desorption temperature of 522.5 K. The stability of the best absorbent structure with a gravimetric density of 4.68 wt% has been confirmed by ab initio molecular dynamics simulations. These findings suggest that titanium-decorated boron-doped C20 fullerenes could be considered as a potential candidate for hydrogen storage devices.