Effects of charging, strain, and doping on the interaction between H2 and nitrogen-rich Penta-CN2 sheet

The development of advanced materials for the safety and efficiency of hydrogen storage media is necessary. We computationally explored the hydrogen storage properties of penta-CN2 sheet. The hydrogen adsorption properties of neutral, negatively charged, externally strained, and metal-doped penta-CN2 sheets were investigated in detail. Here, for the first time, the effect of the strain of two-dimensional nonmetallic materials on hydrogen adsorption is investigated. We found that the hydrogen binding energy increases to-0.20 eV and achieves storage capacities up to 9.00 wt % on the negatively charged substrate, and to-0.14 eV at 18% stretching. Moreover, metal doping causes hydrogen adsorption energy to increase to-0.25-0.82 eV. The hydrogen storage capacity of Li-doped defective CN2 sheet is up to 10.90 wt%. Our study may provide new insights into the search for advanced materials for reversible hydrogen storage.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

The study investigates the hydrogen adsorption properties of penta-CN2 sheet under different conditions, revealing variations in adsorption energy and storage capacity, and explores the impact of strain on hydrogen adsorption in two-dimensional nonmetallic materials for the first time.