Hydrogen storage capacity on Li-decorated covalent organic framework-1: A first-principles study

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%.