First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO<sub>2</sub> (110), MgO(100), CeO<sub>2</sub>(110))

Tetsuya Ohkawa; Kei Kuramoto

doi:doi:10.11648/j.ijctc.20160403.13

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First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO₂ (110), MgO(100), CeO₂(110))

Tetsuya Ohkawa, Kei Kuramoto

Published in International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 3)

Received: 15 December 2016 Accepted: 30 December 2016 Published: 17 January 2017

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Abstract

We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO₂(110), MgO(100), and CeO₂(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom site. Furthermore, CO adsorption on Pd atoms adsorbed on the surface of those three kinds of oxide surfaces was investigated. The CO adsorption energy did not correlate with the position of d electron density center of Pd at the adsorption sites when they are summarized on each oxide surface but correlated with it when three kinds of oxide surface are grouped by adsorption site. Since Pd atom is the smallest size, it is easily influenced by oxide surface atoms and adsorbates. These results suggest that the nature of Pd atom adsorbed on oxide surface changes depending on where Pd atoms adsorb on the oxide surface, and is controlled by d electron density center.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 4, Issue 3)
DOI	10.11648/j.ijctc.20160403.13
Page(s)	31-40
Creative Commons	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), 2017. Published by Science Publishing Group

Keywords

Pd-oxide Surface Interaction, CO Adsorption, d Electron Density Center, Density Functional Theory Calculation

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APA Style

Tetsuya Ohkawa, Kei Kuramoto. (2017). First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110)). International Journal of Computational and Theoretical Chemistry, 4(3), 31-40. https://doi.org/10.11648/j.ijctc.20160403.13

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ACS Style

Tetsuya Ohkawa; Kei Kuramoto. First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110)). Int. J. Comput. Theor. Chem. 2017, 4(3), 31-40. doi: 10.11648/j.ijctc.20160403.13

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AMA Style

Tetsuya Ohkawa, Kei Kuramoto. First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110)). Int J Comput Theor Chem. 2017;4(3):31-40. doi: 10.11648/j.ijctc.20160403.13

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@article{10.11648/j.ijctc.20160403.13,
  author = {Tetsuya Ohkawa and Kei Kuramoto},
  title = {First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110))},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {4},
  number = {3},
  pages = {31-40},
  doi = {10.11648/j.ijctc.20160403.13},
  url = {https://doi.org/10.11648/j.ijctc.20160403.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20160403.13},
  abstract = {We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom site. Furthermore, CO adsorption on Pd atoms adsorbed on the surface of those three kinds of oxide surfaces was investigated. The CO adsorption energy did not correlate with the position of d electron density center of Pd at the adsorption sites when they are summarized on each oxide surface but correlated with it when three kinds of oxide surface are grouped by adsorption site. Since Pd atom is the smallest size, it is easily influenced by oxide surface atoms and adsorbates. These results suggest that the nature of Pd atom adsorbed on oxide surface changes depending on where Pd atoms adsorb on the oxide surface, and is controlled by d electron density center.},
 year = {2017}
}

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TY  - JOUR
T1  - First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110))
AU  - Tetsuya Ohkawa
AU  - Kei Kuramoto
Y1  - 2017/01/17
PY  - 2017
N1  - https://doi.org/10.11648/j.ijctc.20160403.13
DO  - 10.11648/j.ijctc.20160403.13
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  - 31
EP  - 40
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20160403.13
AB  - We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom site. Furthermore, CO adsorption on Pd atoms adsorbed on the surface of those three kinds of oxide surfaces was investigated. The CO adsorption energy did not correlate with the position of d electron density center of Pd at the adsorption sites when they are summarized on each oxide surface but correlated with it when three kinds of oxide surface are grouped by adsorption site. Since Pd atom is the smallest size, it is easily influenced by oxide surface atoms and adsorbates. These results suggest that the nature of Pd atom adsorbed on oxide surface changes depending on where Pd atoms adsorb on the oxide surface, and is controlled by d electron density center.
VL  - 4
IS  - 3
ER  -

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Author Information

Tetsuya Ohkawa

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

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

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APA Style

Tetsuya Ohkawa, Kei Kuramoto. (2017). First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110)). International Journal of Computational and Theoretical Chemistry, 4(3), 31-40. https://doi.org/10.11648/j.ijctc.20160403.13

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ACS Style

Tetsuya Ohkawa; Kei Kuramoto. First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110)). Int. J. Comput. Theor. Chem. 2017, 4(3), 31-40. doi: 10.11648/j.ijctc.20160403.13

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AMA Style

Tetsuya Ohkawa, Kei Kuramoto. First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110)). Int J Comput Theor Chem. 2017;4(3):31-40. doi: 10.11648/j.ijctc.20160403.13

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@article{10.11648/j.ijctc.20160403.13,
  author = {Tetsuya Ohkawa and Kei Kuramoto},
  title = {First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110))},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {4},
  number = {3},
  pages = {31-40},
  doi = {10.11648/j.ijctc.20160403.13},
  url = {https://doi.org/10.11648/j.ijctc.20160403.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20160403.13},
  abstract = {We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom site. Furthermore, CO adsorption on Pd atoms adsorbed on the surface of those three kinds of oxide surfaces was investigated. The CO adsorption energy did not correlate with the position of d electron density center of Pd at the adsorption sites when they are summarized on each oxide surface but correlated with it when three kinds of oxide surface are grouped by adsorption site. Since Pd atom is the smallest size, it is easily influenced by oxide surface atoms and adsorbates. These results suggest that the nature of Pd atom adsorbed on oxide surface changes depending on where Pd atoms adsorb on the oxide surface, and is controlled by d electron density center.},
 year = {2017}
}

Copy | Download

TY  - JOUR
T1  - First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110))
AU  - Tetsuya Ohkawa
AU  - Kei Kuramoto
Y1  - 2017/01/17
PY  - 2017
N1  - https://doi.org/10.11648/j.ijctc.20160403.13
DO  - 10.11648/j.ijctc.20160403.13
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  - 31
EP  - 40
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20160403.13
AB  - We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of Pd atom except for on the surface metal atom site. Furthermore, CO adsorption on Pd atoms adsorbed on the surface of those three kinds of oxide surfaces was investigated. The CO adsorption energy did not correlate with the position of d electron density center of Pd at the adsorption sites when they are summarized on each oxide surface but correlated with it when three kinds of oxide surface are grouped by adsorption site. Since Pd atom is the smallest size, it is easily influenced by oxide surface atoms and adsorbates. These results suggest that the nature of Pd atom adsorbed on oxide surface changes depending on where Pd atoms adsorb on the oxide surface, and is controlled by d electron density center.
VL  - 4
IS  - 3
ER  -

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