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-CN 2 sheet. The hydrogen adsorption properties of neutral, negatively charged, externally strained, and metal-doped penta-CN 2 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 CN 2 sheet is up to 10.90 wt%. Our study may provide new insights into the search for advanced materials for reversible hydrogen storage. The adsorption of H 2 on penta-CN 2 sheetcan be intensely enhanced under the action of negatively charging, external strain and metal doping. • Hydrogen storage properties of penta-CN 2 sheet is explored. • Strain on hydrogen adsorption is investigated for the first time. • H 2 binding energy of the CN 2 sheet is increased to −0.20 eV by negatively charging. • The 18% strain increases the H 2 binding energy of the CN 2 sheet to −0.14 eV. • The hydrogen storage capacity of Li-doped defective CN 2 sheet is up to 10.90 wt%.