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 | |
| Publication status | Published - Feb 15 2006 |
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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
}
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.
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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
AN - SCOPUS:31144458375
VL - 111
SP - 322
EP - 327
JO - Catalysis Today
JF - Catalysis Today
SN - 0920-5861
IS - 3-4
ER -