Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study

doi:10.1088/1674-1056/ab5785

Abstract 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.

Keywords: hydrogen storage net-Y storage gravimetric density functional theory

Received: 01 August 2019
Revised: 11 November 2019
Accepted manuscript online:

PACS:	68.43.Bc	(Ab initio calculations of adsorbate structure and reactions)
	31.15.E-
	02.70.Tt	(Justifications or modifications of Monte Carlo methods)
	73.20.At	(Surface states, band structure, electron density of states)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11804169) and the Natural Science Foundation of Jiangsu Province of China (Grant No. BK20180741).

Corresponding Authors: Yuhong Chen, Yunhui Wang
E-mail: 1620174396@cpu.edu.cn;yhwang@njupt.edu.cn

Cite this article:

Yunlei Wang(王云蕾), Yuhong Chen(陈玉红), Yunhui Wang(王允辉) Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study 2020 Chin. Phys. B 29 016801

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Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study

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