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Anomalous changes of intermolecular distance in aqueous electrolytes in narrow pores of carbon nanotubes

  • Sharif Md. Khan
  • Sharifa Faraezi
  • Yoshifumi Oya
  • Kenji Hata
  • Tomonori OhbaEmail author
Article
  • 32 Downloads

Abstract

Structures of NaCl and LiCl aqueous solutions in pores of carbon nanotubes with diameter 1 and 2 nm were evaluated by using X-ray diffraction and molecular dynamics simulations. Water intermolecular distances in carbon nanotubes with 1 and 2 nm pore diameters were more elongated and shortened than bulk water, respectively. Those were results of weakened and strengthened hydrogen bonds. The structures of aqueous solutions in carbon nanotubes were considerably different from water despite tiny amounts of ions in the pores. The nearest neighbour distances in aqueous solutions were rarely changed from that in water system in 1 nm carbon nanotubes pore, while those were longer than water in 2 nm carbon nanotubes pore. On the other hand, the second nearest neighbour distances in aqueous solutions in 1 and 2 nm pore diameter carbon nanotubes were both decreased from those in water in carbon nanotubes. Significant hydration formation and cleavage of hydrogen bonds were thus observed in 2 nm carbon nanotubes pore, because the elongated nearest neighbour and shortened second nearest neighbour distances were observed. Anomalous feature of the unchanged nearest neighbour and shortened second neighbour distances in 1 nm carbon nanotubes pore is the result that water intermolecular distance was much longer than bulk and hydrogen bonds were thus severely separated. Ions might play dominant role to connect hydrogen bonds and of course form hydration shell. Those anomalous structure changes from water to aqueous solution were observed only in extremely narrow carbon nanotubes.

Keywords

Aqueous electrolytes Carbon nanotubes X-ray diffraction Molecular dynamic simulations 

Notes

Acknowledgements

The XRD data at SPring-8 were corrected with help from Dr. S. Kawaguchi. The authors thank the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo for the use of the facilities. This research was supported by Sumitomo Foundation, and Shimadzu Foundation.

Supplementary material

10450_2019_82_MOESM1_ESM.docx (1.8 mb)
Supplementary material 1 (DOCX 1816 kb)

References

  1. Barbieri, O., Hahn, M., Herzog, A., Kotz, R.: Capacitance limits of high surface area activated carbons for double layer capacitors. Carbon 43, 1303–1310 (2005)CrossRefGoogle Scholar
  2. Barisci, J.N., Wallace, G.G., Baughman, R.H.: Electrochemical characterization of single-walled carbon nanotube electrodes. J. Electrochem. Soc. 147, 4580–4583 (2000)CrossRefGoogle Scholar
  3. Chimiola, J., Yushin, G., Portet, C., Simon, P., Taberna, P.L.: Anomalous increase in carbon capacitance at pore sizes less than 1 nanometer. Science 313, 1760–1763 (2006)CrossRefGoogle Scholar
  4. Cicero, G., Grossman, J.C., Schwegler, E., Gygi, F., Galli, G.: Water confined in nanotubes and between graphene sheets: a first principle study. J. Am. Chem. Soc. 130, 1871–1878 (2008)CrossRefGoogle Scholar
  5. Endo, M., Maeda, T., Takeda, T., Kim, Y.J., Koshiba, K., Hara, H., Dresselhaus, M.S.: Capacitance and pore-size distribution in aqueous and nonaqueous electrolytes using various activated carbon electrodes. J. Electrochem. Soc. 148, 910–914 (2001)CrossRefGoogle Scholar
  6. Feng, G., Cummings, P.T.: Supercapacitor capacitance exhibits oscillatory behavior as a function of nanopore size. J. Phys. Chem. Lett. 2, 2859–2864 (2011)CrossRefGoogle Scholar
  7. Feng, G., Qiao, R., Huang, J., Sumpter, B.G., Meunier, V.: Atomistic insight on the charging energetics in subnanometer pore supercapacitors. J. Phys. Chem. C 114, 18012–18016 (2010)CrossRefGoogle Scholar
  8. Fu, J., Liu, Y., Wu, J.: Molecular density function theory for multiscale modelling of hydration free energy. Chem. Eng. Sci. 126, 370–382 (2015)CrossRefGoogle Scholar
  9. Hu, H., Yang, W.T.: Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods. Annu. Rev. Phys. Chem. 59, 573–601 (2008)CrossRefGoogle Scholar
  10. Inagaki, M., Konno, H., Tanaike, O.: Carbon materials for electrochemical capacitors. J. Power Sources 24, 7880–79036 (2010)CrossRefGoogle Scholar
  11. Jorgensen, W.L., Chandrasekhar, J., Madura, J.D.: Comparison of simple potential functional for simulating liquid water. J. Chem. Phys. 79, 926–935 (1983)CrossRefGoogle Scholar
  12. Kajdos, A., Kvit, A., Jones, F., Jagiello, J., Yushin, G.: Tailoring the pore alignment for rapid ion transport in microporous carbons. J. Am. Chem. Soc. 132, 3252–3253 (2010)CrossRefGoogle Scholar
  13. Kierzek, K., Frackowiak, E., Lota, G., Gryglewicz, G., Machnikowski, J.: Electrochemical capacitors based on highly porous carbons prepared by KOH activation. Electrochem. Acta. 49, 515–523 (2004)CrossRefGoogle Scholar
  14. Kondrat, S., Perez, C., Presser, V., Gogotsi, Y., Kornyshev, A.: Effect of pore size and its dispersity on the energy storage in nanoporous supercapacitors. Energy Environ. Sci. 5, 6474–6479 (2012)CrossRefGoogle Scholar
  15. Li, G.H., Zhang, X.D., Cui, Q.: Free energy perturbation calculations with combined QM/MM potentials complications, simplifications, and applications to redox potential calculations. J. Phys. Chem. B 107, 8643–8653 (2003)CrossRefGoogle Scholar
  16. Maiti, A.: Multiscale moldeling with carbon nanotubes. Microelectron. J. 39, 208–221 (2008)CrossRefGoogle Scholar
  17. Martinez, J.M., Martinez, L.: Packing optimization for automated generation of complex system’s initial configurations for molecular dynamics and docking. J. Comput. Chem. 24, 819–825 (2003)CrossRefGoogle Scholar
  18. Martinez, L., Andrade, R., Birgin, E.G., Martinez, J.M.: PackMOL: a package for building initial configurations for molecular dynamics simulations. J. Comput. Chem. 30, 2157–2164 (2009)CrossRefGoogle Scholar
  19. Morishita, T., Soneda, Y., Tsumura, T., Inagaki, M.: Preparation of porous carbons from thermoplastic precursors and their performance for electric double layer capacitors. Carbon 12, 2360–2367 (2006)CrossRefGoogle Scholar
  20. Morishita, T., Tsumura, T., Toyoda, M., Przepiorski, J., Morawski, A.W., Konno, H., Inagaki, M.: A review of the control of pore structure in MgO-templated nanoporous carbons. Carbon 10, 2690–2707 (2010)CrossRefGoogle Scholar
  21. Nishi, M., Ohkubo, T., Urita, K., Moriguchi, I., Kuroda, Y.: Experimental information on the adsorbed phase of water formed in the inner pore of single-walled carbon nanotube itself. Langmuir 32, 1058–1064 (2016)CrossRefGoogle Scholar
  22. Ohba, T.: Size-dependent water structures in carbon nanotubes. Angew. Chem. Int. Ed. 53, 8032–8036 (2014a)CrossRefGoogle Scholar
  23. Ohba, T.: Anomalously enhanced hydration of aqueous electrolyte solution in hydrophobic carbon nanotubes to maintain stability. ChemPhysChem 15, 415–419 (2014b)CrossRefGoogle Scholar
  24. Ohba, T., Taira, S., Hata, K., Kaneko, K., Kanoh, H.: Predominant nanoice growth in single-walled carbon nanotubes by water-vapor loading. RSC Adv. 2, 363403637 (2012a)CrossRefGoogle Scholar
  25. Ohba, T., Hata, K., Kanoh, H.: Significant hydration shell formation instead of hydrogen bonds in nanoconfined aqueous electrolyte solutions. J. Am. Chem. Soc. 134, 17850–17853 (2012b)CrossRefGoogle Scholar
  26. Ohba, T., Takase, A., Ohyama, Y., Kanoh, H.: Grand canonical Monte Carlo simulations of nitrogen adsorption on graphene materials with varying layer number. Carbon 61, 40–46 (2013)CrossRefGoogle Scholar
  27. Ohkubo, T., Takehara, Y., Kuroda, Y.: Water-initiated ordering around a copper ion of copper acetate confined in slit-shaped carbon micropores. Microporous Mesoporous Mater. 154, 82–86 (2012)CrossRefGoogle Scholar
  28. Oya, Y., Hata, K., Ohba, T.: Interruption of hydrogen bonding networks of water in carbon nanotubes due to strong hydration shell formation. Langmuir 33, 11120–11125 (2017)CrossRefGoogle Scholar
  29. Petit, L., Vuilleumier, R., Maldivi, P., Adamo, C.: Ab initio molecular dynamics study of a highly concentrated LiCl aqueous solution. J. Chem. Theory Comput. 4, 1040–1048 (2008)CrossRefGoogle Scholar
  30. Portet, C., Yang, Z., Korenblit, Y., Gogotsi, Y., Mokaya, R., Yushin, G.: Electrochemical double-layer capacitance of zeolite-templated carbon in organic electrolyte. J. Electrochem. Soc. 156, 1–6 (2009)CrossRefGoogle Scholar
  31. Qu, D., Shi, H.: Studies of activated carbons used in double-layer capacitors. J. Power Sources 74, 99–107 (1998)CrossRefGoogle Scholar
  32. Ryckaert, J., Ciccotti, G., Berendsen, H.J.C.: Numerical integration of the certesian equations of motion of a system with constrains: molecular dynamics of n-alkanes. J. Comput. Phys. 23, 327–341 (1977)CrossRefGoogle Scholar
  33. Sansom, M.S.P., Biggin, P.C.: Water at the nanoscale. Nature 414, 156–159 (2001)CrossRefGoogle Scholar
  34. Schwarz, K.A., Sundararaman, R., Letchworth-Weaver, K., Arias, T.A., Hennig, R.G.: Framework for solvation in quantum Monte Carlo. Phys. Rev. B 58, 201102–201106 (2012)CrossRefGoogle Scholar
  35. Shao, Q., Huang, L.L., Zhou, J., Lu, L.H., Zhang, L.Z., Lu, X.H., Jiang, S.Y., Gubbins, K.E., Shen, W.F.: Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes. Phys. Chem. Chem. Phys. 10, 1896–1906 (2008)CrossRefGoogle Scholar
  36. Shao, Q., Zhou, J., Lu, L., Lu, X., Zhu, Y., Jiang, S.: Anomalous hydration shell order of Na+ and K+ inside carbon nanotubes. Nano Lett. 9, 989–994 (2009)CrossRefGoogle Scholar
  37. Shiraishi, S., Kurihara, H., Okabe, K., Hulicova, D., Oya, A.: Electric double layer capacitance of highly pure single-walled carbon nanotubes (HIPco™ Buckytubes™) in propylene carbonate electrolytes. Electrochem. Commun. 4, 593–598 (2002)CrossRefGoogle Scholar
  38. Simon, P., Gogotsi, Y.: Material for electrochemical capacitors. Nat. Mater. 7, 845–854 (2008)CrossRefGoogle Scholar
  39. Sundararaman, R., Letchworth-Weaver, K., Arias, T.A.: A computationally efficacious free-energy functional for studies of inhomogeneous liquid water. J. Chem. Phys. 137, 044107–044112 (2012)CrossRefGoogle Scholar
  40. Tongraar, A., Liedl, K.R., Rode, B.M.: Born-Oppenheimer ab initio QM/MM dynamics simulations of Na+ and K + in water: from structure making to structure breaking effects. J. Phys. Chem. A 102, 10340–10347 (1998)CrossRefGoogle Scholar
  41. Xu, B., Wu, F., Chen, R., Cao, G., Chen, S., Zhou, Z., Yang, Y.: Highly mesoporous and high surface area carbon: a high capacitance electrode material for EDLCs with various electrolytes. Electrochem. Commun. 10, 795–797 (2008)CrossRefGoogle Scholar
  42. Yu, M., Lin, D., Feng, H., Zeng, Y., Tong, Y., Lu, X.: Boosting the energy density of carbon aqueous supercapacitors by optimizing the surface charge. Angew. Chem. 56, 5454–5459 (2017)CrossRefGoogle Scholar
  43. Zahi, Y., Dou, Y., Zhao, D., Fulvio, P.F., Mayes, R.T., Dai, S.: Carbon materials for chemical capacitive energy storage. Adv. Mater. 23, 4828–4850 (2011)CrossRefGoogle Scholar
  44. Zhang, L.L., Zhao, X.S.: Carbon-based materials as supercapacitor electrodes. Chem. Soc. Rev. 38, 2520–2531 (2009)CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Graduate School of ScienceChiba UniversityInageJapan
  2. 2.Nanotube Research CenterNational Institute of Advanced Industrial Science and Technology (AIST)TsukubaJapan

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