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

doi:10.1088/1674-1056/ab5785

中国物理B ›› 2020, Vol. 29 ›› Issue (1): 16801-016801.doi: 10.1088/1674-1056/ab5785

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

Yunlei Wang(王云蕾), Yuhong Chen(陈玉红), Yunhui Wang(王允辉)

1 College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009, China;
2 Department of Pharmaceutics, School of Pharmacy, China Pharmaceutical University, Nanjing 211198, China;
3 School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

收稿日期:2019-08-01 修回日期:2019-11-11 出版日期:2020-01-05 发布日期:2020-01-05
通讯作者: Yuhong Chen, Yunhui Wang E-mail:1620174396@cpu.edu.cn;yhwang@njupt.edu.cn
基金资助:
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).

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

Yunlei Wang(王云蕾)¹, Yuhong Chen(陈玉红)², Yunhui Wang(王允辉)³

1 College of Materials Science and Engineering, Nanjing Tech University, Nanjing 210009, China;
2 Department of Pharmaceutics, School of Pharmacy, China Pharmaceutical University, Nanjing 211198, China;
3 School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

Received:2019-08-01 Revised:2019-11-11 Online:2020-01-05 Published:2020-01-05
Contact: Yuhong Chen, Yunhui Wang E-mail:1620174396@cpu.edu.cn;yhwang@njupt.edu.cn
Supported by:
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).

摘要/Abstract

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 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.

关键词: hydrogen storage, net-Y, storage gravimetric, density functional theory

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.

Key words: hydrogen storage, net-Y, storage gravimetric, density functional theory

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

02.70.Tt (Justifications or modifications of Monte Carlo methods) 73.20.At (Surface states, band structure, electron density of states)

王云蕾, 陈玉红, 王允辉. Sodium decorated net-Y nanosheet for hydrogen storage and adsorption mechanism: A first-principles study[J]. 中国物理B, 2020, 29(1): 16801-016801.

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[J]. Chin. Phys. B, 2020, 29(1): 16801-016801.

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

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

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