Metal functionalized inorganic nano-sheets as promising materials for clean energy storage

被引:50
作者
Alhameedi, Khidhir [1 ]
Karton, Amir [1 ]
Jayatilaka, Dylan [1 ]
Hussain, Tanveer [1 ]
机构
[1] Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia
基金
澳大利亚研究理事会;
关键词
Hydrogen adsorption; Monolayers; Storage capacity; Bond index; 2D material; Chemical bond; Hydrogen storage; Clean energy; INITIO MOLECULAR-DYNAMICS; HYDROGEN STORAGE; GRAPHENE; LITHIUM; 1ST-PRINCIPLES; ADSORPTION; LI; SEMICONDUCTOR; PERFORMANCE; NANOSHEETS;
D O I
10.1016/j.apsusc.2018.12.036
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 pursuit of a material capable of storing a high capacity of hydrogen (H-2) efficiently has prompted us to study the structural, electronic and H-2 storage properties of recently designed two-dimensional BN2 nanosheets. Our spin-polarized density functional theory based calculations have revealed that the pristine BN2 barely anchor H-2 molecules, however, alkali metal (AM) doping enhances the binding energies drastically. Van der Waals corrected energetics analysis established a uniform distribution of AMs over the BN2 monolayers even at a high doping concentration of 12.50%, which ensure the reversibility of the systems. Bader charge analysis, Roby-Gould bond index method, and electron localization function isosurfaces conclude the transfer of charges from AMs to BN2, which has resulted into strong ionic bonds between the former and the latter. The presence of partial positive charges on each of the AMs would adsorb multiple H-2 molecules with binding energies that are ideal for mobile H-2 storage applications. Considerably high H-2 storage capacities of 6.75%, 6.87% and 6.55% could be achieved with 3Li@BN2, 3Na@BN2 and 3K@BN2 systems, respectively that guarantees the promise of AMs decorated BN2 as a promising H-2 storage material.
引用
收藏
页码:887 / 892
页数:6
相关论文
共 64 条
[1]  
Alhameedi K., 2018, INT J QUANTUM CHEM, V118, P1
[2]   Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds [J].
Alhameedi, Khidhir ;
Karton, Amir ;
Jayatilaka, Dylan ;
Thomas, Sajesh P. .
IUCRJ, 2018, 5 :635-646
[3]  
[Anonymous], 1990, ATOMS MOL QUANTUM TH
[4]  
[Anonymous], 2003, TONTO FORTRAN BASED
[5]   High hydrogen-adsorption-rate material based on graphane decorated with alkali metals [J].
Antipina, Liubov Yu ;
Avramov, Pavel V. ;
Sakai, Seiji ;
Naramoto, Hiroshi ;
Ohtomo, Manabu ;
Entani, Shiro ;
Matsumoto, Yoshihiro ;
Sorokin, Pavel B. .
PHYSICAL REVIEW B, 2012, 86 (08)
[6]   Recent trends in global production and utilization of bio-ethanol fuel [J].
Balat, Mustafa ;
Balat, Havva .
APPLIED ENERGY, 2009, 86 (11) :2273-2282
[7]   Hydrogen storage in N- and B-doped graphene decorated by small platinum clusters: A computational study [J].
Chen, I-Nan ;
Wu, Shivan-Yau ;
Chen, Hsin-Tsung .
APPLIED SURFACE SCIENCE, 2018, 441 :607-612
[8]   Interaction of hydrogen with metal nitrides and imides [J].
Chen, P ;
Xiong, ZT ;
Luo, JZ ;
Lin, JY ;
Tan, KL .
NATURE, 2002, 420 (6913) :302-304
[9]   A potential material for hydrogen storage: a Li decorated graphitic-CN monolayer [J].
Chen, Yong-Dao ;
Yu, Song ;
Zhao, Wen-Hui ;
Li, Shun-Fang ;
Duan, Xiang-Mei .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (19) :13473-13477
[10]   1D metallic MoO2-C as co-catalyst on 2D g-C3N4 semiconductor to promote photocatlaytic hydrogen production [J].
Chen, Zhigang ;
Xia, Kaixiang ;
She, Xiaojie ;
Mo, Zhao ;
Zhao, Shuowei ;
Yi, Jianjian ;
Xu, Yuanguo ;
Chen, Hanxiang ;
Xu, Hui ;
Li, Huaming .
APPLIED SURFACE SCIENCE, 2018, 447 :732-739