Li-Decorated 12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

被引：27
|
作者：
Liu, Tingting [1 ,2 ]
Chen, Yuhong [1 ,2 ]
Wang, Haifeng [3 ]
Zhang, Meiling [2 ,4 ]
Yuan, Lihua [2 ]
Zhang, Cairong [1 ,2 ]
机构：
[1] Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling No Ferrous Met, Lanzhou 730050, Gansu, Peoples R China
[2] Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China
[3] Shihezi Univ, Dept Phys, Coll Sci, Xinjiang 832003, Peoples R China
[4] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China
来源：
MATERIALS | 2017年 / 10卷 / 12期
基金：
中国国家自然科学基金;
关键词：
(12)-borophene; Li-decorated; hydrogen storage; first-principles calculations; METAL-ORGANIC FRAMEWORKS; BOROPHENE; NANORIBBONS; STABILITY; GRAPHENE;
D O I：
10.3390/ma10121399
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 hydrogen storage properties of pristine (12)-borophene and Li-decorated (12)-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine (12)-borophene/H-2 and Li-(12)-borophene/H-2 systems are discussed in detail. The results show that H-2 is dissociated into Two H atoms that are then chemisorbed on (12)-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of (12)-borophene. Our numerical calculation shows that Li-(12)-borophene system can adsorb up to 7 H-2 molecules; while 2Li-(12)-borophene system can adsorb up to 14 H-2 molecules and the hydrogen storage capacity up to 10.85 wt %.
引用
收藏
页数：10
相关论文
共 50 条
  • [1] Ca-decorated borophene as potential candidates for hydrogen storage: A first-principle study
    Chen, Xianfei
    Wang, Lifuzi
    Zhang, Wentao
    Zhang, Jialei
    Yuan, Yuquan
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (31) : 20036 - 20045
  • [2] Enhanced hydrogen storage on Li-decorated χ 3-B: A first-principle study
    Hu, Miaomiao
    Song, Yan
    Liu, Xin
    Cheng, Hetian
    [J]. JOURNAL OF ENERGY STORAGE, 2024, 98
  • [3] Li-decorated bilayer borophene as a potential hydrogen storage material: A DFT study
    Liu, Zhiyang
    Zhao, Wei
    Chai, Maorong
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 51 : 229 - 235
  • [4] The high hydrogen storage capacities of Li-decorated borophene
    Li, Lele
    Zhang, Hong
    Cheng, Xinlu
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2017, 137 : 119 - 124
  • [5] Hydrogen storage on Li-decorated B4N: a first-principle calculation insight
    Wei, Yuhua
    Gao, Feng
    Du, Jiguang
    Jiang, Gang
    [J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2021, 54 (44)
  • [6] Hydrogen storage on superalkali NLi4 decorated β12-borophene: A first principles insights
    Zhang, Yafei
    Liu, Pingping
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2022, 47 (32) : 14637 - 14645
  • [7] First-principles study of hydrogen storage on Li-decorated silicene
    Feng Li
    Chang-wen Zhang
    Hang-xing Luan
    Pei-ji Wang
    [J]. Journal of Nanoparticle Research, 2013, 15
  • [8] Li-decorated B2O as potential candidates for hydrogen storage: A DFT simulations study
    Gao, Feng
    Wei, Yuhua
    Du, Jiguang
    Jiang, Gang
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 46 (67) : 33486 - 33495
  • [9] First-principles study of hydrogen storage on Li-decorated silicene
    Li, Feng
    Zhang, Chang-wen
    Luan, Hang-xing
    Wang, Pei-ji
    [J]. JOURNAL OF NANOPARTICLE RESEARCH, 2013, 15 (10)
  • [10] length Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study
    Habibi, Parsa
    Saji, Tijin H. G.
    Vlugt, Thijs J. H.
    Moultos, Othonas A.
    Dey, Poulumi
    [J]. APPLIED SURFACE SCIENCE, 2022, 603
12345