Activation of oxygen on palladium nanocluster

Activation of oxygen on palladium nanocluster

A simulation of oxygen adsorption on a palladium nanocluster has been performed using density functional theory. It has been demonstrated that the formation of Pd 8 O 2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen activation are atoms of metal with ex...

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Veröffentlicht in:Nanotechnologies in Russia 2011-12, Vol.6 (11-12), p.717-722
Hauptverfasser: Beletskaya, A. V., Pichugina, D. A., Kuz’menko, N. E.
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Chemistry and Materials Science
Industrial and Production Engineering
Machines
Manufacturing
Materials Science
Nanotechnology
Processes
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container_end_page 722
container_issue 11-12
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container_title Nanotechnologies in Russia
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creator Beletskaya, A. V.
Pichugina, D. A.
Kuz’menko, N. E.
description A simulation of oxygen adsorption on a palladium nanocluster has been performed using density functional theory. It has been demonstrated that the formation of Pd 8 O 2 complexes occurs according to the dissociation mechanism. The most probable centers of oxygen activation are atoms of metal with excess Pd δ− electron density. The possibility of identifying the oxygen coordination type on a Pd 8 cluster using the IR spectra is discussed.
doi_str_mv 10.1134/S1995078011060048
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subjects Chemistry and Materials Science
Industrial and Production Engineering
Machines
Manufacturing
Materials Science
Nanotechnology
Processes
title Activation of oxygen on palladium nanocluster
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