A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer

• DOI: 10.1039/c8cp01145a
• Publication Date: 2018-04-25T00:34:15Z
• Authors: Yong-Dao Chen; Song Yu; Wen-Hui Zhao; Shun-Fang Li; Xiang-Mei Duan
• Keywords: Gravimetric analysis; Lithium amide

Motivated by recent experimental developments of graphitic-CN (g-CN) sheets, we investigate the suitability hydrogen storage on Li decorated g-CN via first-principles calculations. We find that binding energies atoms are very large, ranging from 2.70 to 4.73 eV, which significantly higher than cohesive energy bulk Li. Lithium therefore tend form 2D rather 3D patterns g-CN, promoting reversible adsorption and desorption. Remarkably, average H2 molecules falls in 0.14-0.23 eV range, CN shows a high theoretical gravimetric density 10.81 wt%, is favorable for massive storage. Our results suggest could be promising material under realistic conditions.