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Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts

Paper ID Volume ID Publish Year Pages File Format Full-Text
43864 45992 2006 6 PDF Available
Title
Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts
Abstract

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’.

Keywords
Supported precious metal catalyst; Quantum chemical molecular dynamics; Density functional theory
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Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volume 305, Issue 1, 17 May 2006, Pages 64–69
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
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Any Questions? feel free to contact us