TY - JOUR
T1 - Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts
AU - Ishimoto, Ryota
AU - Jung, Changho
AU - Tsuboi, Hideyuki
AU - Koyama, Michihisa
AU - Endou, Akira
AU - Kubo, Momoji
AU - Del Carpio, Carlos A.
AU - Miyamoto, Akira
PY - 2006/5/17
Y1 - 2006/5/17
N2 - We investigated the interactions of platinum metal clusters on the γ-alumina using a periodic density functional theory method. Results showed that electron transfer occurs between platinum metal clusters and γ-Al2O3. We also investigated NO adsorption properties (NO-Pt4/γ-Al2O3) in order to clarify the support effect on NO activation in terms of the elongation of N-O bond length and NO molecular charge. In our results, the support increases NO activation for three-fold sites but decreases it for on-top and bridge sites. Moreover, the support changes the site preference of NO adsorption. In addition, in order to clarify the support effect at finite temperature, we studied the dynamic behaviors of supported precious metal catalysts by using a tight-binding quantum chemical molecular dynamics program named 'Colors'.
AB - We investigated the interactions of platinum metal clusters on the γ-alumina using a periodic density functional theory method. Results showed that electron transfer occurs between platinum metal clusters and γ-Al2O3. We also investigated NO adsorption properties (NO-Pt4/γ-Al2O3) in order to clarify the support effect on NO activation in terms of the elongation of N-O bond length and NO molecular charge. In our results, the support increases NO activation for three-fold sites but decreases it for on-top and bridge sites. Moreover, the support changes the site preference of NO adsorption. In addition, in order to clarify the support effect at finite temperature, we studied the dynamic behaviors of supported precious metal catalysts by using a tight-binding quantum chemical molecular dynamics program named 'Colors'.
KW - Density functional theory
KW - Quantum chemical molecular dynamics
KW - Supported precious metal catalyst
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U2 - 10.1016/j.apcata.2006.02.049
DO - 10.1016/j.apcata.2006.02.049
M3 - Article
AN - SCOPUS:33646154643
SN - 0926-860X
VL - 305
SP - 64
EP - 69
JO - Applied Catalysis A: General
JF - Applied Catalysis A: General
IS - 1
ER -