Computational evaluation of Li-decorated α−C3N2 as a room temperature reversible hydrogen storage medium
Publication Name
International Journal of Hydrogen Energy
Abstract
We theoretically devised a novel complex by decorating Li atoms on the α-C3N2 for hydrogen storage, employing first-principles calculations. The findings reveal that: Li can be securely adsorbed onto the α-C3N2; the Li@α-C3N2 exhibits commendable thermal stability and boasts an excellent electronic structure due to the sp2 hybridization, making it highly conducive to hydrogen adsorption; the Li@α-C3N2 can adsorb 12 H2, achieving a capacity of 5.7 wt%; the average adsorption energy (0.215 eV ∼ 0.228 eV) falls within reversible hydrogen-storage range; the corresponding desorption temperature ranges from 277 K to 293 K. Additionally, the storage capacity of the Li@α-C3N2 can be as high as 5.7 wt% at 300 K and 10 bar. The adsorption mechanism can be attributed to a combination of electrostatic interactions, orbital interactions and van der Waals interactions between the substrate and hydrogen molecules.
Open Access Status
This publication is not available as open access
Volume
62
First Page
510
Last Page
519
Funding Number
2022NSCQ-MSX0526
Funding Sponsor
Natural Science Foundation of Chongqing