International Journal of Computational and Theoretical Chemistry

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Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au)

Received: 29 November 2016    Accepted: 08 December 2016    Published: 10 January 2017
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Abstract

We have investigated the CH4 adsorption and the C-H bond breaking activation on the metal ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au) and M@M (111)/H (covered by hydrogen atoms) 3 and 1-layer surfaces (4-type surfaces) using spin-polarized Density Functional Theory (DFT). We find that the adsorption energies of methane are related to the d-band center of metal ad-atoms. In particular, the distances between CH4 and Ni, Pd, and Pt ad-atoms of 4-type surfaces are shortened and the adsorption energies of CH4 on metal ad-atoms are stronger than the perfect surfaces because the d-band center of metal ad-atoms are close to the Fermi level. Furthermore, we have investigated the activation barrier energies of C-H bond breaking of CH4 on Ni, Pt, and Ag ad-atoms of 4-type surfaces because Pt ad-atom exhibits stronger adsorption energy of CH4, Ag ad-atom exhibits weaker ones, and Ni utilizes for the steam reforming reaction. We find that Ni and Pt ad-atoms show lower activation barrier energies, and they are related to the CH4 adsorption energies as well as the d-band centers.

DOI 10.11648/j.ijctc.20160403.12
Published in International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 3, November 2016)
Page(s) 21-30
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Methane Adsorption, C-H Bond Breaking, Ad-atom, Density Functional Theory

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Author Information
  • Department of Electrical Engineering and Computer Sciences, University of Hyogo, Himeji, Hyogo, Japan

  • Department of Electrical Engineering and Computer Sciences, University of Hyogo, Himeji, Hyogo, Japan

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    Tetsuya Ohkawa, Kei Kuramoto. (2017). Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au). International Journal of Computational and Theoretical Chemistry, 4(3), 21-30. https://doi.org/10.11648/j.ijctc.20160403.12

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    Tetsuya Ohkawa; Kei Kuramoto. Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au). Int. J. Comput. Theor. Chem. 2017, 4(3), 21-30. doi: 10.11648/j.ijctc.20160403.12

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    AMA Style

    Tetsuya Ohkawa, Kei Kuramoto. Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au). Int J Comput Theor Chem. 2017;4(3):21-30. doi: 10.11648/j.ijctc.20160403.12

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  • @article{10.11648/j.ijctc.20160403.12,
      author = {Tetsuya Ohkawa and Kei Kuramoto},
      title = {Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au)},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {4},
      number = {3},
      pages = {21-30},
      doi = {10.11648/j.ijctc.20160403.12},
      url = {https://doi.org/10.11648/j.ijctc.20160403.12},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.20160403.12},
      abstract = {We have investigated the CH4 adsorption and the C-H bond breaking activation on the metal ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au) and M@M (111)/H (covered by hydrogen atoms) 3 and 1-layer surfaces (4-type surfaces) using spin-polarized Density Functional Theory (DFT). We find that the adsorption energies of methane are related to the d-band center of metal ad-atoms. In particular, the distances between CH4 and Ni, Pd, and Pt ad-atoms of 4-type surfaces are shortened and the adsorption energies of CH4 on metal ad-atoms are stronger than the perfect surfaces because the d-band center of metal ad-atoms are close to the Fermi level. Furthermore, we have investigated the activation barrier energies of C-H bond breaking of CH4 on Ni, Pt, and Ag ad-atoms of 4-type surfaces because Pt ad-atom exhibits stronger adsorption energy of CH4, Ag ad-atom exhibits weaker ones, and Ni utilizes for the steam reforming reaction. We find that Ni and Pt ad-atoms show lower activation barrier energies, and they are related to the CH4 adsorption energies as well as the d-band centers.},
     year = {2017}
    }
    

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  • TY  - JOUR
    T1  - Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au)
    AU  - Tetsuya Ohkawa
    AU  - Kei Kuramoto
    Y1  - 2017/01/10
    PY  - 2017
    N1  - https://doi.org/10.11648/j.ijctc.20160403.12
    DO  - 10.11648/j.ijctc.20160403.12
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 21
    EP  - 30
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20160403.12
    AB  - We have investigated the CH4 adsorption and the C-H bond breaking activation on the metal ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au) and M@M (111)/H (covered by hydrogen atoms) 3 and 1-layer surfaces (4-type surfaces) using spin-polarized Density Functional Theory (DFT). We find that the adsorption energies of methane are related to the d-band center of metal ad-atoms. In particular, the distances between CH4 and Ni, Pd, and Pt ad-atoms of 4-type surfaces are shortened and the adsorption energies of CH4 on metal ad-atoms are stronger than the perfect surfaces because the d-band center of metal ad-atoms are close to the Fermi level. Furthermore, we have investigated the activation barrier energies of C-H bond breaking of CH4 on Ni, Pt, and Ag ad-atoms of 4-type surfaces because Pt ad-atom exhibits stronger adsorption energy of CH4, Ag ad-atom exhibits weaker ones, and Ni utilizes for the steam reforming reaction. We find that Ni and Pt ad-atoms show lower activation barrier energies, and they are related to the CH4 adsorption energies as well as the d-band centers.
    VL  - 4
    IS  - 3
    ER  - 

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