Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube

被引:4
作者
Niaz, Shanawer [1 ,2 ,3 ]
Abbasian, Hamed [2 ]
Badar, Manzoor Ahmad [3 ]
Anwar-ul-Haq, M. [3 ]
Karayel, Arzu [4 ]
机构
[1] Immanuel Kant Baltic Fed Univ, Ctr Functionalized Magnet Mat FunMagMa, Kaliningrad, Russia
[2] Bilkent Univ, Dept Phys, Ankara, Turkey
[3] Univ Sargodha, Dept Phys, Sargodha, Pakistan
[4] Hitit Univ, Dept Phys, Fac Arts & Sci, Corum, Turkey
关键词
Hydrogen storage; single-walled carbon nanotube; density functional theory; adsorption energy; dispersion correction; STORAGE;
D O I
10.1080/00268976.2017.1332788
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
We present ab initio study using dispersion-corrected density functional theory calculations to investigate the hydrogen interaction with Ti-coated, one end closed, single-walled carbon nanotube (SWCNT). Our results demonstrate that a single Ti atom binds up to five hydrogen molecules on SWCNT cap top, whereas adsorption of four hydrogen molecules is energetically more favourable. The analyses from adsorption energy profile, highest occupied molecular orbital-lowest unoccupied molecular orbital gap and Mulliken charge distribution show contrast in first hydrogen molecule adsorption compared with the rest of four configurations. This is clearly due to the strongly different bonding nature of first hydrogen adsorption among others, between hydrogen molecules and Ti-coated SWCNT. These results not only support our understanding of adsorption nature of hydrogen in Ti-coated SWCNTs but also suggest new directions for smart storage techniques. [GRAPHICS] .
引用
收藏
页码:2515 / 2520
页数:6
相关论文
共 25 条
[1]   Chemisorption, physisorption and hysteresis during hydrogen storage in carbon nanotubes [J].
Barghi, Seyed Hamed ;
Tsotsis, Theodore T. ;
Sahimi, Muhammad .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2014, 39 (03) :1390-1397
[2]   Gas molecule effects on field emission properties of single-walled carbon nanotube [J].
Chen, CW ;
Lee, MH ;
Clark, SJ .
DIAMOND AND RELATED MATERIALS, 2004, 13 (4-8) :1306-1313
[3]   Oxygen gas-induced lip-lip interactions on a double-walled carbon nanotube edge [J].
Choi, YS ;
Park, KA ;
Kim, C ;
Lee, YH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (30) :9433-9438
[4]   Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes [J].
Dag, S ;
Ozturk, Y ;
Ciraci, S ;
Yildirim, T .
PHYSICAL REVIEW B, 2005, 72 (15)
[5]   Theoretical investigation of nitrogen disubstituted corannulenes [J].
Denis, Pablo A. .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 865 (1-3) :8-13
[6]   Conditions for H2 adsorption in the interstitials of a bundle of carbon nanotubes [J].
Gordillo, M. C. .
PHYSICAL REVIEW B, 2007, 76 (11)
[7]   Physisorption of nucleobases on graphene: Density-functional calculations [J].
Gowtham, S. ;
Scheicher, Ralph H. ;
Ahuja, Rajeev ;
Pandey, Ravindra ;
Karna, Shashi P. .
PHYSICAL REVIEW B, 2007, 76 (03)
[8]   A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].
Grimme, Stefan ;
Antony, Jens ;
Ehrlich, Stephan ;
Krieg, Helge .
JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)
[9]   HELICAL MICROTUBULES OF GRAPHITIC CARBON [J].
IIJIMA, S .
NATURE, 1991, 354 (6348) :56-58
[10]   Hydrogen storage in TiO2 functionalized (10,10) single walled carbon nanotube (SWCNT) - First principles study [J].
Lavanya, R. ;
Surya, V. J. ;
Lakshmi, I. ;
Iyakutti, K. ;
Vasu, V. ;
Mizuseki, H. ;
Kawazoe, Y. .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2014, 39 (10) :4973-4980