Journal
MATERIALS RESEARCH EXPRESS
Volume 7, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/ab7fe0
Keywords
hydrogen storage; COF-1; Li-decorated; first-principles
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Funding
- National Natural Science Foundation of China [11564022, 11674136]
- Thousand Talents Plan-The Recruitment Program for Young Professionals [1097816002]
- Yunnan Province for Recruiting High-Caliber Technological Talents [1097816002]
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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%.
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