Skip to main content
SpringerLink
Log in

Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

To analyze the proton/deuteron (H/D) isotope effect on the stable adsorption sites on zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics simulations including thermal and nuclear quantum effects with the semi-empirical PM3 potential at 300 K. Here, for the adsorption sites of additional proton (H*) and deuteron (D*), we chose different five carbon atoms labeled as α-, β1-, β2-, γ-, and δ-carbons from edge to bottom for inside of buckybowl (C36H12 and C36D12). The stable adsorption sites of D* are observed on all carbon atoms, while those of H* are not observed on δ-carbon atom, but only on α-, β1-, β2-, and γ-carbon atoms. This result is explained by the fact that H* can easily go over the barrier height for hydrogen transferring from δ- to β2-carbons at 300 K, since the zero-point energy of H* is greater than that of D*.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

References

  1. Züttel A (2003) Mater Today 9:24–33

    Article  Google Scholar 

  2. Ströbel R, Garche J, Moseley PT, Jörissen L, Wolf G (2006) J Power Sour 159:781–801

    Article  Google Scholar 

  3. Ma Z, Kyotani T, Liu Z, Terasaki O, Tomita A (2001) Chem Matter 13:4413–4415

    Article  CAS  Google Scholar 

  4. Kyotani T (2006) Bull Chem Soc Jpn 79:1332–1336

    Article  Google Scholar 

  5. Nishihara H, Yang Q, Hou P, Unno M, Yamauchi S, Saito R, Paredes JI, Martínez-Alonso A, Tascón JMD, Sato Y, Terauchi M, Kyotani T (2009) Carbon 47:1220–1230

    Article  CAS  Google Scholar 

  6. Nishihara H, Hou P, Li L, Ito M, Uchiyama M, Kaburagi T, Ikura A, Katamura J, Kawarada T, Mizuuchi K, Kyotani T (2009) J Phys Chem C 113:3189–3196

    Article  CAS  Google Scholar 

  7. Sevilla M, Alam N, Mokoya R (2010) J Phys Chem C 114:11314–11319

    Article  CAS  Google Scholar 

  8. Tanaka H, Kanoh H, Yudasaka M, Iijima S, Kaneko K (2005) J Am Chem Soc 127:7511–7516

    Article  CAS  Google Scholar 

  9. Hattori Y, Tanaka H, Okino F, Touhara H, Nakahigashi Y, Utsumi S, Kanoh H, Kaneko K (2006) J Phys Chem B 110:9764–9767

    Article  CAS  Google Scholar 

  10. Zhao X, Villar-Rodil S, Fletcher AJ, Thomas KM (2006) J Phys Chem B 110:9947–9955

    Article  CAS  Google Scholar 

  11. Garberoglio G, Skoulidas AI, Johnson JK (2005) J Phys Chem B 109:13094–13103

    Article  CAS  Google Scholar 

  12. Xu M, Sebastianelli F, Bačić Z, Lawler R, Turro NJ (2008) J Chem Phys 128:011101

    Article  Google Scholar 

  13. Kumar AVA, Bhatia SK (2005) Phys Rev Lett 95:245901

    Article  Google Scholar 

  14. Kumar AVA, Jobic H, Bhatia SK (2006) J Phys Chem B 110:16666–16671

    Article  CAS  Google Scholar 

  15. Xu M, Sebastianelli F, Bačić Z, Lawler R, Turro NJ (2008) J Chem Phys 129:064313

    Article  Google Scholar 

  16. Suzuki K, Kayanuma M, Tachikawa M, Ogawa H, Nishihara H, Kyotani T, Nagashima U (2010) J Alloys Compd. doi:10.1016/j.jallcom.2010.10.066

  17. Suzuki K, Kayanuma M, Tachikawa M, Ogawa H, Nishihara H, Kyotani T, Nagashima U (2011) Compt Theoret Chem. doi:10.1016/j.comptc.2010.12.028

  18. Kayanuma M, Nagashima U, Nishihara H, Kyotani T, Ogawa H (2001) Chem Phys Lett 495:251–255

    Article  Google Scholar 

  19. Stewart JJP (1989) J Comp Chem 10:209–220

    Google Scholar 

  20. Frisch MJ, Trucks GW, Schlegel HB et al (2004) Gaussian 03, revision E.01. Gaussian, Inc., Wallingford CT

    Google Scholar 

  21. Nakamura E, Tahara K, Matsuo Y, Sawamura M (2001) J Am Chem Soc 125:2834–2835

    Article  Google Scholar 

  22. Rodoriguez KR, Williams SM, Young MA, Teeters-Kennedy S, Heer JM, Coe JV (2006) J Chem Phys 125:194716

    Article  Google Scholar 

  23. Shimizu A, Inagaki M, Tachikawa H (1999) J Phys Chem Solid 60:1811–1815

    Article  CAS  Google Scholar 

  24. Ohta Y, Ohta K, Kinugawa K (2003) Int J Quant Chem 95:372–379

    Article  CAS  Google Scholar 

  25. Peng C, Schlegel HB (1994) Israeli J Chem 33:449–454

    Google Scholar 

  26. Peng C, Ayala PY, Schlegel HB, Frisch MJ (1996) J Comp Chem 17:49–56

    Article  CAS  Google Scholar 

  27. Marx D, Parrinello M (1996) J Chem Phys 104:4077–4082

    Article  CAS  Google Scholar 

  28. Shiga M, Tachikawa M, Miura S (2001) J Chem Phys 115:9149–9159

    Article  CAS  Google Scholar 

  29. Tuckerman ME, Berne BJ, Martyna GJ (1992) J Chem Phys 97:1990–2001

    Article  CAS  Google Scholar 

  30. Martyna GJ, Tuckerman ME, Tobias M, Klein ML (1996) Mol Phys 87:1117–1157

    Article  CAS  Google Scholar 

  31. Hall RW, Berne BJ (1984) J Chem Phys 81:3641–3643

    Article  CAS  Google Scholar 

  32. Cao J, Martyna GJ (1996) J Chem Phys 104:2028–2035

    Article  CAS  Google Scholar 

Download references

Acknowledgments

K. S., M. T., and U. N. thank to Dr. M. Shiga at the Japan Atomic Energy Agency (JAEA) for useful discussions. This work has been supported by New Energy and Industrial Technology Development Organization (NEDO) under “Advanced Fundamental Research Project on Hydrogen Storage Materials”.

Author information

Authors and Affiliations

  1. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki, 305-8568, Japan

    Kimichi Suzuki, Hiroshi Ogawa & Umpei Nagashima

  2. Quantum Chemistry Division, Graduate School of Science, Yokohama-City University, Seto 22-2, Kanazawa-ku, Yokohama, 236-0027, Japan

    Masanori Tachikawa

  3. Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan

    Somlak Ittisanronnachai, Hirotomo Nishihara & Takashi Kyotani

Authors
  1. Kimichi Suzuki
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Masanori Tachikawa
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Hiroshi Ogawa
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Somlak Ittisanronnachai
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Hirotomo Nishihara
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Takashi Kyotani
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Umpei Nagashima
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Kimichi Suzuki.

Additional information

Dedicated to Professor Akira Imamura on the occasion of his 77th birthday and published as part of the Imamura Festschrift Issue.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Suzuki, K., Tachikawa, M., Ogawa, H. et al. Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics. Theor Chem Acc 130, 1039–1042 (2011). https://doi.org/10.1007/s00214-011-1031-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-011-1031-8

Keywords

Search

Navigation