摘要
The key to hydrogen storage is to design new materials with light mass, large surface and rich adsorption sites. Based on the recent experimental success in synthesizing tripyrrylmethane, we have explored Ti-tripyrrylmethane based 2D porous structure for hydrogen storage using density functional theory. We have found that the structure is stable, and the exposed Ti sites can bind three hydrogen molecules with an average binding energy of 0.175 eV/H2, which lies in the energy window for storage and release of hydrogen in room temperature and at the ambient, pressure.
The key to hydrogen storage is to design new materials with light mass, large surface and rich adsorption sites. Based on the recent experimental success in synthesizing tripyrrylmethane, we have explored Ti-tripyrrylmethane based 2D porous structure for hydrogen storage using density functional theory. We have found that the structure is stable, and the exposed Ti sites can bind three hydrogen molecules with an average binding energy of 0.175 eV/H2, which lies in the energy window for storage and release of hydrogen in room temperature and at the ambient, pressure.
基金
Acknowledgements This work was partially supported by the grants from the National Natural Science Foundation of China （Grant Nos. 10874007 and 20973010）, and the National Basic Research Program of China （973 Program） （Grant No. 2010CB631301）.
作者简介
E-mail： sunqiang@pku.edu.cn
