Computational evaluation of Li-decorated <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si117.svg" display="inline" id="d1e946"><mml:mrow><mml:mi>α</mml:mi><mml:mo>−</mml:mo></mml:mrow></mml:math>C3N2 as a room temperature reversible hydrogen storage medium
Xihao Chen, Jiwen Li, Longxin Zhang, Longxin Zhang, Ning Wang, Jiang Cheng, Zhenyu Ma, Peng Gao, Guangzhao Wang, Xinyong Cai, Donglin Guo, Jing Xiang, Liang Zhang, Liang Zhang
Abstract
We theoretically devised a novel complex by decorating Li atoms on the α -C 3 N 2 for hydrogen storage , employing first-principles calculations. The findings reveal that: Li can be securely adsorbed onto the α -C 3 N 2 ; the Li@ α -C 3 N 2 exhibits commendable thermal stability and boasts an excellent electronic structure due to the sp 2 hybridization, making it highly conducive to hydrogen adsorption; the Li@ α -C 3 N 2 can adsorb 12 H 2 , 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 -C 3 N 2 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 .