title: New Li-doped fullerene-intercalated phthalocyanine covalent organic frameworks designed for hydrogen storage.
abstract: Applying density functional theory (DFT) calculations, we have designed fullerenes (C20, C24, C26, C28, C30, C36, C60 and C70) intercalated phthalocyanine covalent organic frameworks (Cn-Pc-PBBA COFs). First principles molecular dynamics (MD) simulations showed that the structures of Cn-Pc-PBBA COFs are stable at room temperature and even at higher temperature (500 K). The interlayer distance of Pc-PBBA COF has been expanded to 7.48-13.25 Å by the intercalated fullerenes, and the pore volume and surface area were enlarged by 2.3-3.1 and 2.0-2.6 times, respectively. The grand canonical Monte Carlo (GCMC) simulations show that our designed Cn-Pc-PBBA COFs exhibit a superior hydrogen storage capability: at 77 K and P = 100 bar, the hydrogen gravimetric and volumetric uptakes reach 9.4-12 wt% and 48.1-52.2 g L(-1), respectively. To meet the requirement for practical application in hydrogen storage, we use the Li-doping method to modify the hydrogen storage performance of Cn-Pc-PBBA COFs. Our results show that the Li atoms can stably locate on the surface of C30-, C36, C60 and C70-Pc-PBBA COFs. At T = 298 K and P = 100 bar, for these four Li-doped Cn-Pc-PBBA COFs, the gravimetric and volumetric uptakes of H2 reach 4.2 wt% and 18.2 g L(-1), respectively.
authors.affiliation: College of Physical Science and Technology, Sichuan University, Chengdu 610064, China.
authors.forename: Jing-Hua
authors.initials: JH
authors.lastname: Guo
authors.forename: Hong
authors.initials: H
authors.lastname: Zhang
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Miyamoto