A newly designed Sc-decorated covalent organic framework: A potential candidate for room-temperature hydrogen storage

作者：Zhao, Liang; Xu, Bi-Zhi; Jia, Jianfeng^*; Wu, Hai-Shun

来源：Computational Materials Science, 2017, 137: 107-112.

DOI：10.1016/j.commatsci.2017.05.017

• Hydrogen storage material
• Decorated COF
• DFT calculation

The hydrogen storage properties of newly designed Sc- and Ti-decorated covalent organic frameworks, (C6H3)(2)(B2C4H4)(3)M-6 (M=Sc, Ti), were investigated using density functional theory method. We found that each doped Sc atom can effectively adsorb 4 H-2 with the average adsorption energy being in a range from 0.21 to 0.34 eV. On the doped Ti atoms, the first H-2 is dissociated and other H-2 molecules have small, or even negative consecutive adsorption energy. Our calculation results showed that the Sc-decorated (C6H3)(2)(B2C4H4)(3)Sc-6 covalent organic frameworks can adsorb 24 hydrogen molecules, which give a hydrogen storage capacity of 7.02 wt% under ambient condition.

• 出版日期2017-9
• 单位山西师范大学