Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium  

作　　者：李乐乐 高腾飞 张软玉 张红 

机构地区：[1]College of Physical Science and Technology, Sichuan University, Chengdu 610065 [2]Key Laboratory of High Energy Density Physics and Technology (Ministry of Education), Sichuan University, Chengdu 610064

出　　处：《Chinese Physics Letters》2014年第9期124-128,共5页中国物理快报（英文版）

摘　　要：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, eyclobutane and scandium. When the pressure is from 0.1 to lOObar and the temperature is 298K and 77K, 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.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, eyclobutane and scandium. When the pressure is from 0.1 to lOObar and the temperature is 298K and 77K, 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.

分 类 号：O614.121[理学—无机化学] TG139.7[理学—化学]