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. 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. 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: 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)