Chai Zhiliang, Liu Lili, Liang Congcong, Liu Yan, Wang Qiang
College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China.
School of Semiconductor and Physics, North University of China, Taiyuan 030051, China.
Molecules. 2024 Oct 6;29(19):4728. doi: 10.3390/molecules29194728.
Hydrogen storage has been a bottleneck factor for the application of hydrogen energy. Hydrogen storage capacity for titanium-decorated boron-doped C fullerenes has been investigated using the density functional theory. Different boron-doped C 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 C fullerene is stronger than the cohesive energy of titanium. The calculated results revealed that one Ti atom can reversibly adsorb four H 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 C fullerenes could be considered as a potential candidate for hydrogen storage devices.
储氢一直是氢能应用的一个瓶颈因素。利用密度泛函理论研究了钛修饰的硼掺杂C富勒烯的储氢容量。研究了不同的硼掺杂C富勒烯吸附剂以避免钛原子聚集。根据我们的研究，当五边形环中的三个碳原子被硼原子取代时，Ti原子与C富勒烯之间的结合相互作用强于钛的内聚能。计算结果表明，一个Ti原子可以可逆地吸附四个H分子，平均吸附能为-1.52 eV，平均脱附温度为522.5 K。从头算分子动力学模拟证实了最佳吸附剂结构的稳定性，其重量密度为4.68 wt%。这些发现表明，钛修饰的硼掺杂C富勒烯可被视为储氢装置的潜在候选材料。
