Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study

Changho Jung; Hideyuki Tsuboi; Michihisa Koyama; Momoji Kubo; Ewa Broclawik; Akira Miyamoto

doi:10.1016/j.cattod.2005.10.057

Different support effect of M/ZrO₂ and M/CeO₂ (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study

Changho Jung, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Ewa Broclawik, Akira Miyamoto

Research output: Contribution to journal › Conference article › peer-review

36 Citations (Scopus)

Abstract

CO adsorption over Pd₄ and Pt₄ cluster supported by c-ZrO₂(1 1 1) and CeO₂(1 1 1) catalyst systems was investigated using periodic density functional method in order to clarify the support effect on CO activation. We found that the support increases the CO activation for bridge and three-fold sites but decreases for the atop site. Moreover, it was found that the support changes the site preference for the CO adsorption. Bridge site on both the Pt₄/c-ZrO₂ and Pt ₄/CeO₂ show larger CO adsorption energies than those on the other sites while the atop site is energetically preferable on isolated Pt₄ cluster. c-ZrO₂ supported Pd shows the largest CO activation with large charge transfer from the catalyst to the CO molecule. This reveals that ZrO₂ supported Pd can be a good catalyst for CO activation because of its higher probability to the three-fold site CO adsorption. We also found that positively charged M₄ clusters on the support keep their strong electron-donating properties and have enough charge density to contribute to the activation of an adsorbed CO molecule by a charge transfer.

Original language	English
Pages (from-to)	322-327
Number of pages	6
Journal	Catalysis Today
Volume	111
Issue number	3-4
DOIs	https://doi.org/10.1016/j.cattod.2005.10.057
Publication status	Published - Feb 15 2006

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)

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Different support effect of M/ZrO₂ and M/CeO₂ (M = Pd and Pt) catalysts on CO adsorption : A periodic density functional study. / Jung, Changho; Tsuboi, Hideyuki; Koyama, Michihisa; Kubo, Momoji; Broclawik, Ewa; Miyamoto, Akira.

In: Catalysis Today, Vol. 111, No. 3-4, 15.02.2006, p. 322-327.

Research output: Contribution to journal › Conference article › peer-review

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abstract = "CO adsorption over Pd4 and Pt4 cluster supported by c-ZrO2(1 1 1) and CeO2(1 1 1) catalyst systems was investigated using periodic density functional method in order to clarify the support effect on CO activation. We found that the support increases the CO activation for bridge and three-fold sites but decreases for the atop site. Moreover, it was found that the support changes the site preference for the CO adsorption. Bridge site on both the Pt4/c-ZrO2 and Pt 4/CeO2 show larger CO adsorption energies than those on the other sites while the atop site is energetically preferable on isolated Pt4 cluster. c-ZrO2 supported Pd shows the largest CO activation with large charge transfer from the catalyst to the CO molecule. This reveals that ZrO2 supported Pd can be a good catalyst for CO activation because of its higher probability to the three-fold site CO adsorption. We also found that positively charged M4 clusters on the support keep their strong electron-donating properties and have enough charge density to contribute to the activation of an adsorbed CO molecule by a charge transfer.",

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T2 - A periodic density functional study

AU - Jung, Changho

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Kubo, Momoji

AU - Broclawik, Ewa

AU - Miyamoto, Akira

PY - 2006/2/15

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N2 - CO adsorption over Pd4 and Pt4 cluster supported by c-ZrO2(1 1 1) and CeO2(1 1 1) catalyst systems was investigated using periodic density functional method in order to clarify the support effect on CO activation. We found that the support increases the CO activation for bridge and three-fold sites but decreases for the atop site. Moreover, it was found that the support changes the site preference for the CO adsorption. Bridge site on both the Pt4/c-ZrO2 and Pt 4/CeO2 show larger CO adsorption energies than those on the other sites while the atop site is energetically preferable on isolated Pt4 cluster. c-ZrO2 supported Pd shows the largest CO activation with large charge transfer from the catalyst to the CO molecule. This reveals that ZrO2 supported Pd can be a good catalyst for CO activation because of its higher probability to the three-fold site CO adsorption. We also found that positively charged M4 clusters on the support keep their strong electron-donating properties and have enough charge density to contribute to the activation of an adsorbed CO molecule by a charge transfer.

AB - CO adsorption over Pd4 and Pt4 cluster supported by c-ZrO2(1 1 1) and CeO2(1 1 1) catalyst systems was investigated using periodic density functional method in order to clarify the support effect on CO activation. We found that the support increases the CO activation for bridge and three-fold sites but decreases for the atop site. Moreover, it was found that the support changes the site preference for the CO adsorption. Bridge site on both the Pt4/c-ZrO2 and Pt 4/CeO2 show larger CO adsorption energies than those on the other sites while the atop site is energetically preferable on isolated Pt4 cluster. c-ZrO2 supported Pd shows the largest CO activation with large charge transfer from the catalyst to the CO molecule. This reveals that ZrO2 supported Pd can be a good catalyst for CO activation because of its higher probability to the three-fold site CO adsorption. We also found that positively charged M4 clusters on the support keep their strong electron-donating properties and have enough charge density to contribute to the activation of an adsorbed CO molecule by a charge transfer.

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