The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study

Engel, Julien ORCID: https://orcid.org/0000-0002-1235-4784, Francis, Samantha and Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 2019. The influence of support materials on the structural and electronic properties of gold nanoparticles - a DFT study. Physical Chemistry Chemical Physics (35) , pp. 19011-19025. 10.1039/C9CP03066B

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Abstract

Supported gold nanoparticles are used for a wide range of catalytic processes. In this work, we use dispersion corrected density functional theory (DFT-D) to study the effect of commonly used support materials (MgO, C, CeO2) on small gold particles with up to 19 atoms. Our results show that the preferred cluster shape and morphology is highly dependent on the support material due to different adsorption strength and structural mismatch between the cluster and the surface material. We developed an algorithm to measure the mismatch between the cluster interface and the support surface. Moreover, depending on the support material, the gold clusters exhibit a positive or negative polarisation, which ultimately has strong implications on the catalytic activity of such particles. This behaviour is rationalised by an analysis of the electronic structure of the metal particles and support materials.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1463-9076
Funders:	EPSRC
Date of First Compliant Deposit:	2 September 2019
Date of Acceptance:	15 July 2019
Last Modified:	05 Aug 2024 15:01
URI:	https://orca.cardiff.ac.uk/id/eprint/125228

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