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 journalConference article

35 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 languageEnglish
Pages (from-to)322-327
Number of pages6
JournalCatalysis Today
Volume111
Issue number3-4
DOIs
Publication statusPublished - Feb 15 2006

Fingerprint

Carbon Monoxide
Chemical activation
Adsorption
Catalysts
Charge transfer
Molecules
Charge density
Electrons

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

Cite this

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 journalConference article

Jung, Changho ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Kubo, Momoji ; Broclawik, Ewa ; Miyamoto, Akira. / Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption : A periodic density functional study. In: Catalysis Today. 2006 ; Vol. 111, No. 3-4. pp. 322-327.
@article{8f7c840b795f405cbc94fb17a316c57e,
title = "Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study",
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.",
author = "Changho Jung and Hideyuki Tsuboi and Michihisa Koyama and Momoji Kubo and Ewa Broclawik and Akira Miyamoto",
year = "2006",
month = "2",
day = "15",
doi = "10.1016/j.cattod.2005.10.057",
language = "English",
volume = "111",
pages = "322--327",
journal = "Catalysis Today",
issn = "0920-5861",
publisher = "Elsevier",
number = "3-4",

}

TY - JOUR

T1 - Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption

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

Y1 - 2006/2/15

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.

UR - http://www.scopus.com/inward/record.url?scp=31144458375&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=31144458375&partnerID=8YFLogxK

U2 - 10.1016/j.cattod.2005.10.057

DO - 10.1016/j.cattod.2005.10.057

M3 - Conference article

VL - 111

SP - 322

EP - 327

JO - Catalysis Today

JF - Catalysis Today

SN - 0920-5861

IS - 3-4

ER -