Using first-principles calculations based on density functional theory(DFT),we investigate the potential hydrogen storage capacity of the Na-decorated net-Y single layer nanosheet.For double-side Na decoration,the ave...Using first-principles calculations based on density functional theory(DFT),we investigate the potential hydrogen storage capacity of the Na-decorated net-Y single layer nanosheet.For double-side Na decoration,the average binding energy is 1.54 eV,which is much larger than the cohesive energy of 1.13 eV for bulk Na.A maximum of four H2 molecules can be adsorbed around each Na with average adsorption energies of 0.25–0.32 eV/H2.Also,H2 storage gravimetric of 8.85 wt%is obtained,and this meets the U.S.Department of Energy(DOE)ultimate target.These results are instrumental in seeking a promising hydrogen energy carrier.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11804169)the Natural Science Foundation of Jiangsu Province of China(Grant No.BK20180741)
文摘Using first-principles calculations based on density functional theory(DFT),we investigate the potential hydrogen storage capacity of the Na-decorated net-Y single layer nanosheet.For double-side Na decoration,the average binding energy is 1.54 eV,which is much larger than the cohesive energy of 1.13 eV for bulk Na.A maximum of four H2 molecules can be adsorbed around each Na with average adsorption energies of 0.25–0.32 eV/H2.Also,H2 storage gravimetric of 8.85 wt%is obtained,and this meets the U.S.Department of Energy(DOE)ultimate target.These results are instrumental in seeking a promising hydrogen energy carrier.
