Open AccessHydrogen storage capacity on Li-decorated covalent organic framework-1: A first-principles study
Author(s) -
Hui Zhao,
Yurou Guan,
Hailong Guo,
Renjun Du,
Cuixia Yan
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
ISSN - 2053-1591
DOI - 10.1088/2053-1591/ab7fe0
Subject(s) - hydrogen storage , covalent organic framework , covalent bond , hydrogen , molecule , materials science , ab initio , hydrogen bond , chemical engineering , chemistry , organic chemistry , engineering
2D covalent organic framework-1 (COF-1) membrane is a potential hydrogen storage material. The hydrogen storage capacity of Li-decorated COF-1 has been studied by first-principles calculation. The results show its hydrogen storage capacity has been improved significantly by Li decoration, which is 7.69 wt%. Then ab initio molecular dynamics simulations at 300 K have been carried out and the results show that 12 H 2 molecules are stably absorbed on the double sides of COF-1 unit cell decorated by 6 Li atoms and the hydrogen storage capacity is 5.26 wt%.