Tripyrrylmethane based 2D porous structure for hydrogen storage

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 the...

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Bibliographic Details
Published in:Frontiers of Physics 2011-06, Vol.6 (2), p.220-223
Main Authors: Zhou, Xiao, Zhou, Jian, Sun, Qiang
Format: Article
Language:English
Subjects:
Astronomy
Astrophysics and Cosmology
Atomic
Condensed Matter Physics
Density functional theory
Energy storage
Hydrogen
Hydrogen storage
Molecular
Optical and Plasma Physics
Particle and Nuclear Physics
Physics
Physics and Astronomy
Pressure
Research Article
Room temperature
tripyrrylmethane
二维
储氢
吸附位
多孔结构
密度泛函理论
平均结合能
新材料
释放能量
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Summary: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.
ISSN:2095-0462
2095-0470
1673-3606
DOI:10.1007/s11467-011-0176-1