AUTHOR=Chen Xihao , Liu Zonghang , Cheng Jiang , Li Jiwen , Guo Donglin , Zhang Liang , Niu Xianghong , Wang Ning , Wang Guangzhao , Gao Peng 

TITLE=First-principles study of Li-doped planar g-C3N5 as reversible H2 storage material

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 11 - 2023

YEAR=2023

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2023.1301690

DOI=10.3389/fchem.2023.1301690

ISSN=2296-2646

ABSTRACT=Under the background of energy crisis, hydrogen owns the advantage of high combustion and shows considerable environment friendliness; however, to fully utilize this novel resource, the major hurdle lies in its delivery and storage. The development of the in-depth yet systematical methodology for two-dimensional (2D) storage media evaluation still remains to be challenging for computational scientists. In this study, we tried our proposed evaluation protocol on a 2D material, g-C 3 N 5 , and its hydrogen storage performance was characterized; and with addition of Li atoms, the changes of its electronical and structural properties were detected. First-principles simulations were