摘要 : The problems of the environmental pollution and the lack of energy carriers are propellant for the development and utilization of clean energies. Hydrogen as a clean energy for entering continuously in the energy market has a grea... 展开 The problems of the environmental pollution and the lack of energy carriers are propellant for the development and utilization of clean energies. Hydrogen as a clean energy for entering continuously in the energy market has a great challenge for storing, and an attractive hydrogen storage strategy is using modified carbon nano structures. Here, the effect of the single N and S doping and N and S co-doping to graphdiyne (GDY) carbon structure on the structural and electronic properties (in presence and absence of the charge injection) was investigated, and H-2 adsorption and storage capacity of the structures were considered. Results showed that E-ads of the first H-2 molecule on the pristine GDY, N-GDY, S-GDY, and N,S-GDY nanosheets are -0.093, -0.094, -0.224, and -0.493 eV, respectively. Then, the effect of the charge injection on H-2 adsorption was examined. It was seen that E-ads of the first H-2 molecule on the neutral, +5 and -4e charged N,S-GDY is -0.493, -0.845, and -0.781 eV, respectively, and hydrogen storage capacities are about 4.84, 15.72, and 11.28 wt.%, respectively. These findings indicate the simultaneous usage of N,S-co-doping and charge injection can be effective in designing new H-2 adsorbents. 收起