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Kinetics of palladium particles on LiNbO3: an origin of the polarization-dependent catalysis

Published online by Cambridge University Press:  14 February 2012

Seungchul Kim ,
Michael Rutenberg Schoenberg  and
Andrew M. Rappe
Seungchul Kim
Affiliation:
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, U.S.A.
Michael Rutenberg Schoenberg
Affiliation:
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, U.S.A.
Andrew M. Rappe
Affiliation:
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, U.S.A.
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Abstract

Using ab-initio calculations and kinetic Monte Carlo simulations, we demonstrate that the deposition geometries of palladium are strongly dependent on the polarization direction of the LiNbO3 substrate. Different stoichiometries and atomic structures of the positively and the negatively polarized substrates cause substantially different bonding configurations of palladium and energy barriers for the movement of Pd clusters. Our simulations predict that palladium atoms form bulky clusters on the positive surface, while they are deposited in a dispersed or planar manner on the negative surface at moderate temperature. We suggest that Inoue and coworkers’ observation [J. Phys. Chem.88, 1148 (1984)] that the catalytic activity of palladium depends on polarization direction of LiNbO3 substrate is, at least in part, due to differences in the geometric structures of palladium and the LiNbO3 surface.

Keywords

catalytickineticsferroelectricity
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1397: Symposium P – Ferroelectric and Multiferroic Materials , 2012 , mrsf11-1397-p12-01
Copyright
Copyright © Materials Research Society 2012

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References

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