Li adsorption on nitrogen-substituted graphyne for hydrogen storage

Abstract

The adsorptions of hydrogen on Li-decorated nitrogen-substituted graphyne are investigated by density functional theory. The substitutional doping of nitrogen atoms can change the electronic structure of graphyne, which is beneficial to the adsorption of Li atoms. The results show that isolate Li atom is preferred to locate hollow site above the center of the acetylenic ring with binding energies more than 3.10 eV. A maximum of three hydrogen molecules can bind to Li atom decorated graphyne on one side. The average binding energy per H₂ molecule for Li-decorated nitrogen-substituted graphyne is higher than that of pure graphyne.

Keywords:

• Graphyne
• doping
• hydrogen storage
• DFT

PACS:

• 71.15.Mb
• 68.43.-h
• 61.48.Gh

Additional information

Funding

The work was supported by the Scientific Research Plan Projects of Shannxi Education Department under Grant No 17JK0366, and the Natural Science Foundation of Shaanxi Science and Technology Department under Grant Nos 2018JQ1042, 2017ZDXM-GY-114 and 2018GY-044.