Citation: ZHANG Ya-Fei, ZHANG Hong. The First Principles Study of Li, Al and Ca Doped Zigzag (7,0) Single Walled Carbon Nanotube[J]. Chinese Journal of Structural Chemistry, ;2016, 35(5): 731-739. doi: 10.14102/j.cnki.0254-5861.2011-0918 shu

The First Principles Study of Li, Al and Ca Doped Zigzag (7,0) Single Walled Carbon Nanotube

ZHANG Ya-Fei ^a ,
ZHANG Hong ^a,,

a.
a. Institution of Atomic and Molecular physics, Sichuan University, Chengdu 610065, China;
b.
b. College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
c.
c. Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China

Corresponding author: ZHANG Hong,
Received Date: 31 July 2015
Available Online: 31 March 2016
Fund Project: Supported by the National Natural Science Foundation of China (NSFC 21102102) (NSFC 21102102)

We use the ab initio density functional theory to calculate the band structure, den-sity of states, charge transfer, charge density difference, binding energy and vibration frequency. We can see that the conduction band through the Fermi level include SWNT/H₂/Li, SWNT/H₂/Al and SWNT/H₂/Ca, which shows a kind of metallic character. The charge distribution and contour plots of charge difference density of ion/H₂/SWNT show charge transfer between ion and H₂ molecules rather than between H₂ and H₂. Meanwhile, the interaction between Al, Ca and H₂ is weaker than that of Li. We can also prove that the ion is the primary reason to the increase of adsorption energy of hydrogen molecule in SWNT. Finally, we calculate the vibration frequency and don’t find any imaginary frequency, which proves that the (7,0) SWNT is more stable.
- hydrogen storage,
- carbon nanotube,
- binding energy,
- density functional theory
1. [1]
  (1) Schlapbach, L.; Züttel, A. Hydrogen-storage materials for mobile applications. Nature 2001, 414, 353-358.
2. [2]
  (2) Iijima, S. Helical microtubules of graphitic carbon. Nature 1991, 354, 56-58.
3. [3]
  (3) Ebbesen, T. W. Synthesis and characterization of carbon nanotubes. Annual Review of Materials Science 1994, 24, 235-264.
4. [4]
  (4) Yakobson, B. I.; Brabec, C. J.; Bernholc, J. Nanomechanics of carbon tubes: instabilities beyond linear response. Physical Review Letters 1996, 76, 2511-2514.
5. [5]
  (5) Robertson, D. H.; Brenner, D. W.; Mintmire, J. W. Energetics of nanoscale graphitic tubules. Physical Review B 1992, 45, 75154-12595.
6. [6]
  (6) Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A. Storage of hydrogen in single-walled carbon nanotubes. Nature 1997, 386, 377-379.
7. [7]
  (7) Chen, P.; Wu, X.; Lin, J.; Tan, K. L. High H₂ uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures. Science 1999, 285, 91-93.
8. [8]
  (8) Liu, Y.; Brown, C. M.; Neumann, D. A. Metal-assisted hydrogen storage on Pt-decorated single-walled carbon nanohorns. Carbon 2012, 50, 4953-4964.
9. [9]
  (9) Bogdanovic, B.; Schwickardi, M. Metal-doped sodium aluminium hydrides as potential new hydrogen storage materials. Journal of Alloys and Compounds 2000, 302, 36-58.
10. [10]
  (10) Tabtimsai, C.; Keawwangchai, S.; Nunthaboot, N. Density functional investigation of hydrogen gas adsorption on Fe-doped pristine and stone-wales defected single-walled carbon nanotubes. Journal of Molecular Modeling 2012, 18, 3941-3949.
11. [11]
  (11) Ao, Z. M.; Peeters, F. M. High-capacity hydrogen storage in Al-adsorbed graphene. Physical Review B 2010, 81, 2498-2502.
12. [12]
  (12) Zhu, Z. H.; Lu, G. Q.; Smith, S. C. Comparative study of hydrogen storage in Li-and K-doped carbon materials-theoretically revisited. Carbon 2004, 42, 2509-2514.
13. [13]
  (13) Li, Y.; Zhao, G. F.; Liu, C. S. The structural and electronic properties of Li-doped fluorinated graphene and its application to hydrogen storage. International Journal of Hydrogen Energy 2012, 37, 5754-5761.
14. [14]
  (14) Carrete, J.; Longo, R. C.; Gallego, L. J. Al enhances the H₂ storage capacity of graphene at nanoribbon borders but not at central sites: a study using nonlocal van der waals density functional. Physical Review B 2012, 85, 117-122.
15. [15]
  (15) Cho, J. H.; Yang, S. J.; Lee, K.; Park, C. R. Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and grapheme. International Journal of Hydrogen Energy 2011, 36, 12286-12295.
16. [16]
  (16) Lópezcorral, I.; Germán, E.; Juan, A. Hydrogen adsorption on palladium dimer decorated graphene: a bonding study. International Journal of Hydrogen Energy 2012, 37, 6653-6665.
17. [17]
  (17) Gopalsamy, K.; Prakash, M.; Kumar, R. M.; Subramanian, V. Density functional studies on the hydrogen storage capacity of boranes and alanes based cages. International Journal of Hydrogen Energy 2012, 37, 9730-9741.
18. [18]
  (18) McAfee, J. L.; Poirier, B. Quantum dynamics of hydrogen interacting with single-walled carbon nanotubes. The Journal of Chemical Physics 2009, 130, 064701.
19. [19]
  (19) Züttel, A. Materials for hydrogen storage. Materials Today 2003, 6, 24-33.
20. [20]
  (20) Cumalioglu, I.; Ma, Y.; Ertas, A.; Maxwell, T. High pressure hydrogen storage tank: a parametric design study. Journal of Pressure Vessel Technology 2007, 129, 216-222.
21. [21]
  (21) Aceves, S. M.; Berry, G. D. Thermodynamics of insulated pressure vessels for vehicular hydrogen storage. Journal of Energy Resources Technology 1998, 120, 137-142.
22. [22]
  (22) Tang, F.; Yuan, W.; Lu, T. M.; Wang, G. C. In situ reflection high energy electron diffraction study of dehydrogenation process of Pd coated Mg nanoblades. Journal of Applied Physics 2008, 104, 033534.
23. [23]
  (23) Rowsell, J. L.; Yaghi, O. M. Strategies for hydrogen storage in metal-organic frameworks. Angewandte Chemie International Edition 2005, 44, 4670-4679.
24. [24]
  (24) Klontzas, E.; Mavrandonakis, A.; Carissan, Y. Molecular hydrogen interaction with IRMOF-1:65 a multiscale theoretical study. The Journal of Physical Chemistry C 2007, 111, 13635-13640.
25. [25]
  (25) Mendoza-cortes, J. L.; Han, S. S.; Goddard, W. A. High H₂uptake in Li-, Na-, K-metalated covalent organic frameworks and metal organic frameworks at 298 K . The Journal of Physical Chemistry A 2012, 116, 1621-1631.
26. [26]
  (26) Mendoza-cortes, J. L.; Goddard, W. A. A covalent organic framework that exceeds the DOE 2015 volumetric target for H₂ uptake at 298 K. The Journal of Physical Chemistry Letters 2012, 3, 2671-2675.
27. [27]
  (27) Cote, A. P.; Benin, A. I.; Ockwig, N. W. Porous, crystalline, covalent organic frameworks. Science 2005, 310, 1166-1170.
28. [28]
  (28) Wang, L.; Yang, R. T. Hydrogen storage properties of N-doped microporous carbon. The Journal of Physical Chemistry C 2009, 113, 21883-21888.
29. [29]
  (29) Liu, W.; Zhao, Y. H.; Li, Y.; Jiang, Q.; Lavernia, E. J. Enhanced hydrogen storage on Li-dispersed carbon nanotubes. The Journal of Physical Chemistry C 2009, 113, 2028-2033.
30. [30]
  (30) Lee, J. W.; Kim, H. S.; Lee, J. Y.; Kang, J. K. Hydrogen storage and desorption properties of Ni-dispersed carbon nanotubes. Applied Physics Letters 2006, 88, 143126.
31. [31]
  (31) Milman, V.; Winkler, B.; White, J. A. Electronic structure, properties, and phase stability of inorganic crystals: a pseudopotential plane-wave study. International Journal of Quantum Chemistry 2000, 77, 895-910.
32. [32]
  (32) Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Physical Review Letters 1996, 77, 3865-3868.
33. [33]
  (33) Rubio, Ponce, A.; Conde, Gallardo, A.; Olguin, D. First-principles study of anatase and rutile TiO₂doped with Eu ions: a comparison of GGA and LDA+U calculations. Physical Review B 2008, 78, 1436-1446.
34. [34]
  (34) Delin, A.; Fast, L.; Johansson, B. Cohesive properties of the lanthanides: effect of generalized gradient corrections and crystal structure. Physical Review B 1998, 58, 4345-4351.
35. [35]
  (35) Delley, B. Hardness conserving semilocal pseudopotentials. Physical Review B 2002, 66, 155125.
36. [36]
  (36) Lei, H. W.; Zhang, H. A DFT investigation on the Co-adsorption of H₂ and ions inside the carbon nanotube. Chin. J. Struct. Chem. 2011, 7, 1037-1043.
37. [37]
  (37) Hedin, L.; Lundqvist, B. I. Explicit local exchange correlation potentials. Journal of Physics C: Solid State Physics 1971, 4, 2064-2083.
38. [38]
  (38) Ceperley, D. M.; Alder, B. J. Ground state of the electron gas by a stochastic method. Physical Review Letters 1980, 45, 566-569.
39. [39]
  (39) Lundqvist, S.; March, N. H. Theory of the Inhomogeneous Electron Gas. Plenum Press: New York 1983.
40. [40]
  (40) Von, B. U.; Hedin, L. A local exchange-correlation potential for the spin polarized case. Journal of Physics C: Solid State Physics 1972, 5, 1629-1642.
41. [41]
  (41) Perdew, J. P.; Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B 1992, 45, 13244-13249.
1. [1]
  Jie XIE , Hongnan XU , Jianfeng LIAO , Ruoyu CHEN , Lin SUN , Zhong JIN . Nitrogen-doped 3D graphene-carbon nanotube network for efficient lithium storage. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1840-1849. doi: 10.11862/CJIC.20240216
2. [2]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
3. [3]
  Xinyu Ren , Hong Liu , Jingang Wang , Jiayuan Yu . Electrospinning-derived functional carbon-based materials for energy conversion and storage. Chinese Chemical Letters, 2024, 35(6): 109282-. doi: 10.1016/j.cclet.2023.109282
4. [4]
  Xiao Li , Wanqiang Yu , Yujie Wang , Ruiying Liu , Qingquan Yu , Riming Hu , Xuchuan Jiang , Qingsheng Gao , Hong Liu , Jiayuan Yu , Weijia Zhou . Metal-encapsulated nitrogen-doped carbon nanotube arrays electrode for enhancing sulfion oxidation reaction and hydrogen evolution reaction by regulating of intermediate adsorption. Chinese Chemical Letters, 2024, 35(8): 109166-. doi: 10.1016/j.cclet.2023.109166
5. [5]
  Xu Huang , Kai-Yin Wu , Chao Su , Lei Yang , Bei-Bei Xiao . Metal-organic framework Cu-BTC for overall water splitting: A density functional theory study. Chinese Chemical Letters, 2025, 36(4): 109720-. doi: 10.1016/j.cclet.2024.109720
6. [6]
  Hailang JIA , Hongcheng LI , Pengcheng JI , Yang TENG , Mingyun GUAN . Preparation and performance of N-doped carbon nanotubes composite Co₃O₄ as oxygen reduction reaction electrocatalysts. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 693-700. doi: 10.11862/CJIC.20230402
7. [7]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
8. [8]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
9. [9]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
10. [10]
  Pei Cao , Yilan Wang , Lejian Yu , Miao Wang , Liming Zhao , Xu Hou . Dynamic asymmetric mechanical responsive carbon nanotube fiber for ionic logic gate. Chinese Chemical Letters, 2024, 35(6): 109421-. doi: 10.1016/j.cclet.2023.109421
11. [11]
  Xixian Sun , Shengke Li , Ruibing Wang , Leyong Wang . Functional macrocyclic arenes with active binding sites inside cavity for biomimetic molecular recognition. Chinese Chemical Letters, 2025, 36(4): 110806-. doi: 10.1016/j.cclet.2024.110806
12. [12]
  Xiaoyao Ma , Jinling Zhang , Ge Fang , He Gao , Jie Gao , Li Fu , Yuanyuan Hou , Gang Bai . Förster resonance energy transfer reveals phillygenin and swertiamarin concurrently target AKT on different binding domains to increase the anti-inflammatory effect. Chinese Chemical Letters, 2024, 35(5): 108823-. doi: 10.1016/j.cclet.2023.108823
13. [13]
  Lingyun Shen , Shenxiang Yin , Qingshu Zheng , Zheming Sun , Wei Wang , Tao Tu . A rechargeable and portable hydrogen storage system grounded on soda water. Chinese Chemical Letters, 2025, 36(3): 110580-. doi: 10.1016/j.cclet.2024.110580
14. [14]
  Hangwen Zheng , Ziqian Wang , HuiJie Zhang , Jing Lei , Rihui Li , Jian Yang , Haiyan Wang . Synthesis and applications of B, N co-doped carbons for zinc-based energy storage devices. Chinese Chemical Letters, 2025, 36(3): 110245-. doi: 10.1016/j.cclet.2024.110245
15. [15]
  Wu-Jian Long , Yang Yu , Chuang He . A novel and promising engineering application of carbon dots: Enhancing the chloride binding performance of cement. Chinese Chemical Letters, 2024, 35(6): 108943-. doi: 10.1016/j.cclet.2023.108943
16. [16]
  Qingyun Hu , Wei Wang , Junyuan Lu , He Zhu , Qi Liu , Yang Ren , Hong Wang , Jian Hui . High-throughput screening of high energy density LiMn_1-xFe_xPO₄ via active learning. Chinese Chemical Letters, 2025, 36(2): 110344-. doi: 10.1016/j.cclet.2024.110344
17. [17]
  Zhanheng Yan , Weiqing Su , Weiwei Xu , Qianhui Mao , Lisha Xue , Huanxin Li , Wuhua Liu , Xiu Li , Qiuhui Zhang . Carbon-based quantum dots/nanodots materials for potassium ion storage. Chinese Chemical Letters, 2025, 36(4): 110217-. doi: 10.1016/j.cclet.2024.110217
18. [18]
  Shunshun Jiang , Ji Zhang , Jing Wang , Shan-Tao Zhang . Excellent energy storage properties in non-stoichiometric Bi_0.5Na_0.5TiO₃-based relaxor ferroelectric ceramics. Chinese Chemical Letters, 2024, 35(7): 108955-. doi: 10.1016/j.cclet.2023.108955
19. [19]
  Jian Wang , Baohui Wang , Pin Ma , Yifei Zhang , Honghong Gong , Biyun Peng , Sen Liang , Yunchuan Xie , Hailong Wang . Regulation of uniformity and electric field distribution achieved highly energy storage performance in PVDF-based nanocomposites via continuous gradient structure. Chinese Chemical Letters, 2025, 36(4): 109714-. doi: 10.1016/j.cclet.2024.109714
20. [20]
  Uttam Pandurang Patil . Porous carbon catalysis in sustainable synthesis of functional heterocycles: An overview. Chinese Chemical Letters, 2024, 35(8): 109472-. doi: 10.1016/j.cclet.2023.109472

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(660)
HTML views(7)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142