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

Abstract

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.