重量分析
纳米片
结合能
材料科学
吸附
分子
氢气储存
图层(电子)
氢
密度泛函理论
物理化学
纳米技术
原子物理学
化学
计算化学
物理
有机化学
作者
Yunlei Wang,Yuhong Chen,Yunhui Wang
出处
期刊:Chinese Physics B
[IOP Publishing]
日期:2020-01-01
卷期号:29 (1): 016801-016801
被引量:7
标识
DOI:10.1088/1674-1056/ab5785
摘要
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 H 2 molecules can be adsorbed around each Na with average adsorption energies of 0.25–0.32 eV/H 2 . Also, H 2 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.
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