Hydrogen Adsorption on Ti Decorating Benzene Grafted Tetrahydrido-silsequioxanes

• 作者: LI Xiao-Dong TANG Yong-Jian WANG Chao-Yang WU Wei-Dong ZHANG Hong
• 来源期刊: 结构化学
• 学科: 工学
• 关键词: 氢吸附 钛原子 装饰 嫁接 密度泛函理论 动力学稳定性 相互作用机制 苯
• 年，卷（期）: 2012,（4）
• 页码范围: 459-466
• 页数: 8页
• 分类号: O571.44|TG139.7
• 语种: 英文

摘要

A novel type of Ti decorating benzene grafted tetrahydrido-silsequioxane struc-tures was designed and investigated using density functional theory(DFT).The hydrogen adsorption properties of this new material were investigated at the same level of theory.The results reveal that up to four hydrogen molecules(with the restrict of 18 electrons rule) can be adsorbed on each Ti atom of(TiC6H5)m-H4-mSi4O6(m = 1-4) molecular systems with the average binding energies of 0.691,0.692,0.693 and 0.695 eV for m = 1-4,respectively.The variations of HOMO- LUMO energy gaps verify that the host structures with four H2 molecules adsorbed own the best kinetics stability.The interaction mechanism of H2 molecules with the host materials mainly attributes to the well-known "kubas interactions".All the results indicate that the complex structures designed here may be used as hydrogen storage materials at ambient conditions.