Issue 33, 2010
From the journal:

Journal of Materials Chemistry

Towards understanding palladium doping of carbon supports: a first-principles molecular dynamics investigation†

Samir H. Mushrif,a   Alejandro D. Reya  and  Gilles H. Peslherbe*b  

* Corresponding authors

a Department of Chemical Engineering, McGill University, Montréal, QC, Canada
E-mail: alejandro.rey@mcgill.ca, samir.mushrif@mail.mcgill.ca
Fax: +1-514-3986678
Tel: +1-514-3984196

b Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, Montréal, QC, Canada
E-mail: gilles.peslherbe@concordia.ca
Fax: +1-514-8482868
Tel: +1-514-8482424 ext 3335

Abstract

Ab initio molecular dynamics simulations of a mixture of chrysene and palladium(II) acetylacetonate demonstrate that the palladium complex decomposes into two acetylacetonate ligands in the presence of chrysene due to the chemical interaction of the ligands with the chrysene molecule. The palladium complex–chrysene interaction also induces covalent cross-linking in the neighboring aromatic molecules.

Graphical abstract: Towards understanding palladium doping of carbon supports: a first-principles molecular dynamics investigation

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Article information

DOI
https://doi.org/10.1039/C0JM01304H
Article type
Communication
Submitted
03 May 2010
Accepted
01 Jul 2010
First published
22 Jul 2010

J. Mater. Chem., 2010,20, 6859-6862

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Towards understanding palladium doping of carbon supports: a first-principles molecular dynamics investigation

S. H. Mushrif, A. D. Rey and G. H. Peslherbe, J. Mater. Chem., 2010, 20, 6859 DOI: 10.1039/C0JM01304H

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