Transportation of hydrogen atom and molecule through X12Y12 nano-cages

被引:58
作者
Ayub, Khurshid [1 ]
机构
[1] COMSATS Inst Informat Technol, Dept Chem, Abbottabad 22060, KPK, Pakistan
关键词
Inorganic fullerenes; Hydrogen atom and molecule; Encapsulation; Kinetic barrier; Hydrogen storage; NONLINEAR-OPTICAL PROPERTIES; DENSITY-FUNCTIONAL THEORY; BORON-NITRIDE; THERMOCHEMICAL KINETICS; NONCOVALENT INTERACTIONS; FULLERENE C-60; ORIFICE-SIZE; STORAGE; ENCAPSULATION; ADSORPTION;
D O I
10.1016/j.ijhydene.2017.02.202
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
Hydrogen technology provides efficient, clean and environment friendly alternative to fossil fuel. A major challenge in use of hydrogen fuel is effective storage and release of hydrogen. Therefore, information regarding the barrier for encapsulation and decapsulation are very vital for understanding the phenomenon. A number of reports describe exo(endo)hedral binding of H-2 to inorganic X12Y22 fullerenes; however, the information regarding the barrier for en(de)capsulation are very scarce. In this study, the barriers for encapsulation and release of hydrogen atom and hydrogen molecule through X12Y12 nano cages (where X = Al, B, Y = N, P) are studied. The translation of H/H-2 through the surface of nano-cages (permeability) is studied through density functional theory calculations with MO5-2X method. The kinetic barriers for en(de)capsulation are obtained through scanning potential energy surface along the motion through hexagon of the nano-cage. The size of the nano-cage plays significant role in determining the barrier for en(de)capsulation. The relative stability of exohedral and endohedral complexes of H-2/H with X12Y12 nano-cages is obtained through binding energy calculations. Distortion energies are also calculated and the results show that encapsulation of H-2/H does not distort the nano-cage. Moreover, important minima along PES are also fully characterized. Electronic structures of nano cages including HOMO-LUMO gap, TDOS, PDOS and excitation energies are analyzed. The H-L gap analysis shows that exohedral complexes have minimal effect on the electronic nature of the nano-cage whereas the endohedral complexes have marked effect on the H-L gap. (C) 2017 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码:11439 / 11451
页数:13
相关论文
共 75 条
[1]   Interaction of low-energy ions and atoms of light elements with a fluorinated carbon molecular lattice [J].
Avramov, Pavel V. ;
Yakobson, Boris I. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (08) :1508-1514
[2]   Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages [J].
Ayub, Khurshid .
JOURNAL OF MATERIALS CHEMISTRY C, 2016, 4 (46) :10919-10934
[3]   Hydrogen adsorption on carbon-doped boron nitride nanotube [J].
Baierle, Rogerio J. ;
Piquini, Paulo ;
Schmidt, Tome M. ;
Fazzio, Adalberto .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (42) :21184-21188
[4]   Experimental investigation of hydrogen adsorption in doped silicon-carbide nanotubes [J].
Barghi, Seyed Hamed ;
Tsotsis, Theodore T. ;
Sahimi, Muhammad .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 41 (01) :369-374
[5]   Hydrogen storage by BeO nano-cage: A DFT study [J].
Beheshtian, Javad ;
Ravaei, Isa .
APPLIED SURFACE SCIENCE, 2016, 368 :76-81
[6]   A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages [J].
Beheshtian, Javad ;
Bagheri, Zargham ;
Kamfiroozi, Mohammad ;
Ahmadi, Ali .
JOURNAL OF MOLECULAR MODELING, 2012, 18 (06) :2653-2658
[7]   Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster [J].
Beheshtian, Javad ;
Kamfiroozi, Mohammad ;
Bagheri, Zargham ;
Ahmadi, Ali .
COMPUTATIONAL MATERIALS SCIENCE, 2012, 54 :115-118
[8]   Enhanced performance of mixed matrix membrane by incorporating a highly compatible covalent organic framework into poly(vinylamine) for hydrogen purification [J].
Cao, Xiaochang ;
Qiao, Zhihua ;
Wang, Zhi ;
Zhao, Song ;
Li, Panyuan ;
Wang, Jixiao ;
Wang, Shichang .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2016, 41 (21) :9167-9174
[9]   An orifice-size index for open-cage fullerenes [J].
Chuang, Shih-Ching ;
Murata, Yasujiro ;
Murata, Michihisa ;
Komatsu, Koichi .
JOURNAL OF ORGANIC CHEMISTRY, 2007, 72 (17) :6447-6453
[10]   Fine tuning of the orifice size of an open-cage fullerene by placing selenium in the rim: insertion/release of molecular hydrogen [J].
Chuang, Shih-Ching ;
Murata, Yasujiro ;
Murata, Michihisa ;
Mori, Sadayuki ;
Maeda, Shuhei ;
Tanabe, Fumiyuki ;
Komatsu, Koichi .
CHEMICAL COMMUNICATIONS, 2007, (12) :1278-1280