Significant effects of graphite fragments on hydrogen storage performances of LiBH4: A first-principles approach

被引:13
|
作者
Zhang, Yonghong [1 ]
Ding, Hui [2 ]
Liu, Chuan [2 ]
Zhang, Shengli [2 ]
Huang, Shiping [2 ]
机构
[1] Tianjin Polytech Univ, Dept Phys, Tianjin 300160, Peoples R China
[2] Beijing Univ Chem Technol, Div Mol & Mat Simulat, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
基金
中国国家自然科学基金;
关键词
LiBH4; Graphite fragments; Density-functional theory; Hydrogen diffusion; Hydrogen storage; ELASTIC BAND METHOD; DESORPTION; HYDRIDES; POINTS; BH4;
D O I
10.1016/j.ijhydene.2013.08.038
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The graphite fragments are used to establish the calculated models of LiBH4 mechanically milled by graphite additive. Density-functional theory calculations have been performed to optimize the crystal structures of LiBH4 inserted by different graphite fragments. It is found that the unsaturated sites introduced by graphite fragments are occupied by BH3 complexes and H atoms. The dehydrogenation energies are calculated to investigate the dehydrogenation ability of LiBH4 with graphite fragments. The results show that BH3 complexes bonded with graphite fragments have lower dehydrogenation energy than pure LiBH4, which is an important factor of the improvement of thermodynamic property of LiBH4 system. The hydrogen diffusion behaviors of graphite fragments doped LiBH4 are investigated by the nudged elastic band method. It is found that the hydrogen diffusion barriers of beta-H (the H atoms of BH3 complexes bonding with C atoms) diffusing to other sites are small in the LiBH4/graphite fragment systems. The results show that the existence of beta-H type significantly enhances the hydrogen diffusion kinetics of the graphite fragments doped LiBH4. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:13717 / 13727
页数:11
相关论文
共 50 条
  • [41] Effects of Mg Substitution on Structure and Hydrogen Storage of LiBH4(010) Surface
    Gong Xue-Jing
    Cheng Li-Ping
    Xu Bao-En
    Zeng Yan-Li
    Li Xiao-Yan
    Meng Ling-Peng
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2013, 34 (08): : 1929 - 1935
  • [42] Hydrogen storage performance of LiBH4/Mg complex hydrides
    Mao Jianfeng
    Wu Zhu
    Yu Xuebin
    Don Tao
    Chen Tongjin
    Weng Baicheng
    Ni Jun
    Xu Naixin
    Huang Tiesheng
    RARE METAL MATERIALS AND ENGINEERING, 2007, 36 (12) : 2248 - 2250
  • [43] Improvement of thermal stability and reduction of LiBH4/polymer host interaction of nanoconfined LiBH4 for reversible hydrogen storage
    Plerdsranoy, Praphatsorn
    Wiset, Nuntida
    Milanese, Chiara
    Laipple, Daniel
    Marini, Amedeo
    Klassen, Thomas
    Dornheim, Martin
    Utike, Rapee Gosalawit
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2015, 40 (01) : 392 - 402
  • [44] Reversible hydrogen storage in LiBH4 destabilized by milling with Al
    Kang, Xiang-Dong
    Wang, Ping
    Ma, Lai-Peng
    Cheng, Hui-Ming
    APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2007, 89 (04): : 963 - 966
  • [45] Structural and elastic properties of LiBH4 for hydrogen storage applications
    Bouhadda, Y.
    Djellab, S.
    Bououdina, M.
    Fenineche, N.
    Boudouma, Y.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2012, 534 : 20 - 24
  • [46] Hydrogen storage performance of LiBH4/Mg complex hydrides
    Shanghai Institute of Microsystem and Information Technology, Chinese Acad. of Sci., Shanghai 200050, China
    不详
    Xiyou Jinshu Cailiao Yu Gongcheng, 2007, 12 (2248-2250):
  • [47] Enhanced hydrogen storage performances of LiBH4 modified with three-dimensional porous fluorinated graphene
    Zhang, Wei
    Xu, Guang
    Chen, Lingjuan
    Pan, Shuyi
    Jing, Xu
    Wang, Jiasheng
    Han, Shumin
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (22) : 15262 - 15270
  • [48] Reversible hydrogen storage in LiBH4 destabilized by milling with Al
    Xiang-Dong Kang
    Ping Wang
    Lai-Peng Ma
    Hui-Ming Cheng
    Applied Physics A, 2007, 89 : 963 - 966
  • [49] Improved hydrogen storage properties of LiBH4 destabilized by carbon
    Yu, X. B.
    Wu, Z.
    Chen, Q. R.
    Li, Z. L.
    Weng, B. C.
    Huang, T. S.
    APPLIED PHYSICS LETTERS, 2007, 90 (03)
  • [50] Evidence for hydrogen transport in deuterated LiBH4 from low-temperature Raman-scattering measurements and first-principles calculations
    Gremaud, R.
    Lodziana, Z.
    Hug, P.
    Willenberg, B.
    Racu, A-M.
    Schoenes, J.
    Ramirez-Cuesta, A. J.
    Clark, S. J.
    Refson, K.
    Zuettel, A.
    Borgschulte, A.
    PHYSICAL REVIEW B, 2009, 80 (10):