Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium
LI Le-Le1, GAO Teng-Fei1**, ZHANG Ruan-Yu1, ZHANG Hong1,2**
1College of Physical Science and Technology, Sichuan University, Chengdu 610065 2Key Laboratory of High Energy Density Physics and Technology (Ministry of Education), Sichuan University, Chengdu 610064
Abstract：The first-principles method of hydrogen adsorption is used to investigate the interaction of H2 with the scandium-porphyrazine (Sc-Pz) and porphyrazine (Pz) clusters. The result shows that the interaction of H2 with Sc-Pz is stronger than with Pz. Then grand canonical Monte Carlo simulations are used to investigate hydrogen adsorption in six designed covalent organic frameworks (COFs), which are designed based on porphyrazine, cyclobutane and scandium. When the pressure is from 0.1 to 100 bar and the temperature is 298 K and 77 K, the hydrogen adsorption capacities of the six COFs are calculated. We further study the importance of Sc and fillers to improve the H2 uptake in the modified COFs by analyzing the isosteric heat of hydrogen adsorption.
(Density functional theory, local density approximation, gradient and other corrections)
引用本文:
. [J]. 中国物理快报, 2014, 31(09): 97101-097101.
LI Le-Le, GAO Teng-Fei, ZHANG Ruan-Yu, ZHANG Hong. Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium. Chin. Phys. Lett., 2014, 31(09): 97101-097101.
2014, Vol. 31 
