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

作者：Hui Zhao, Yurou Guan, Hailong Guo, Renjun Du, Cui Yan · 发表于：Materials Research Express · 年份：2020 · DOI：10.1088/2053-1591/ab7fe0 · 被引用次数：48 · 研究领域：Covalent Organic Framework Applications、Metal-Organic Frameworks: Synthesis and Applications、Membrane Separation and Gas Transport

Abstract 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%.