Schmidt, T, Queiroz De Albuquerque, R, Kuemmel, S and Kempe, R (2016) Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN. Physical Chemistry Chemical Physics. ISSN 1463-9076

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Abstract

We investigate the electronic structure of a Palladium nanoparticle that is partially embedded in a matrix of silicon carbonitride. From classical molecular dynamics simulations we first obtain a representative atomic structure. This geometry then serves as input to density-functional theory calculations that allow us to access the electronic structure of the combined system of particle and matrix. In order to make the computations feasible, we devise a subsystem strategy for calculating the relevant electronic properties. We analyze the Kohn-Sham density of states and pay particular attention to d-states which are prone to be affected by electronic self-interaction. We find that the density of states close to the Fermi level is dominated by states that originate from the Palladium nanoparticle. The matrix has little direct effect on the electronic structure of the metal. Our results contribute to explaining why silicon carbonitride does not have detrimental effects on the catalytic properties of palladium particles and can serve positively as a stabilizing mechanical support.

Item Type:	Article
Uncontrolled Keywords:	02 Physical Sciences, 03 Chemical Sciences
Subjects:	Q Science > QD Chemistry
Divisions:	Pharmacy & Biomolecular Sciences
Publisher:	Royal Society of Chemistry
Date Deposited:	10 Nov 2016 09:10
Last Modified:	04 Sep 2021 12:18
DOI or ID number:	10.1039/C6CP06520A
URI:	https://researchonline.ljmu.ac.uk/id/eprint/4772

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