Hydrogen Storage on Li Coated BC3 Honeycomb Sheet

被引：15
|
作者：
Zhang, Yafei [1 ]
Cheng, Xinlu [1 ]
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
来源：
CHINESE JOURNAL OF CHEMISTRY | 2017年 / 35卷 / 08期
基金：
中国国家自然科学基金;
关键词：
hydrogen storage; binding energy; DFT calculations; BC3; sheet; adsorption; AB-INITIO; ADSORPTION; MOLECULES; FULLERENE; CAPACITY; BINDING; SC; NI;
D O I：
10.1002/cjoc.201600911
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Using density functional theory, we investigated the hydrogen storage capacity of Li coated BC3 honeycomb sheet. Our result indicates 18 H-2 molecules can be adsorbed on BC3Li6 complex with a storage gravimetric density of 9.68 wt% and the average adsorption energy reaches 0.206 eV/H-2. This is desirable for absorbing and desorbing H-2 molecules at near ambient conditions.
引用
收藏
页码：1329 / 1332
页数：4
相关论文
共 50 条
  • [1] Hydrogen storage in polylithiated BC3 monolayer sheet
    Li, Yunguo
    Hussain, Tanveer
    De Sarkar, Abir
    Ahuja, Rajeev
    [J]. SOLID STATE COMMUNICATIONS, 2013, 170 : 39 - 43
  • [2] Li-doped BC3 sheet for high-capacity hydrogen storage
    Yang, Zailin
    Ni, Jun
    [J]. APPLIED PHYSICS LETTERS, 2012, 100 (18)
  • [3] Novel macroscopic BC3 honeycomb sheet
    Tanaka, H
    Kawamata, Y
    Simizu, H
    Fujita, T
    Yanagisawa, H
    Otani, S
    Oshima, C
    [J]. SOLID STATE COMMUNICATIONS, 2005, 136 (01) : 22 - 25
  • [4] Hydrogen storage capacity of Li-adsorbed BC3 sheet tuned by the Li atom coverage rate
    Zhao, Yinchang
    Dai, Zhenhong
    Sui, Pengfei
    Wang, Weitian
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2014, 75 (10) : 1137 - 1140
  • [5] Enhanced Hydrogen Storage on Li Functionalized BC3 Nanotube
    Zhou, Jian
    Wang, Qian
    Sun, Qiang
    Jena, Puru
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (13): : 6136 - 6140
  • [6] Deciphering Chemical Bonding in a BC3 Honeycomb Epitaxial Sheet
    Popov, Ivan A.
    Boldyrev, Alexander I.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (04): : 3147 - 3152
  • [7] Li-decorated BC3 nanopores: Promising materials for hydrogen storage
    Cabria, I.
    Lebon, A.
    Torres, M. B.
    Gallego, L. J.
    Vega, A.
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 57 : 26 - 38
  • [8] Revisiting Hydrogen Storage in Bulk BC3
    Sha, Xianwei
    Cooper, Alan C.
    Bailey, Wade H., III
    Cheng, Hansong
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (07): : 3260 - 3264
  • [9] Hydrogen storage on calcium-decorated BC3 sheet: A first principles study
    Yang, Zailin
    Ni, Jun
    [J]. APPLIED PHYSICS LETTERS, 2010, 97 (25)
  • [10] BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material
    Hussain, Tanveer
    Chakraborty, Sudip
    Kang, T. W.
    Johansson, Borje
    Ahuja, Rajeev
    [J]. CHEMPHYSCHEM, 2015, 16 (03) : 634 - 639
12345