DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles

Campisi, Sebastiano, Beevers, Cameron, Nasrallah, Ali, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Chan-Thaw, Carine e., Manzoli, Maela, Dimitratos, Nikolaos, Willock, David J. ORCID: https://orcid.org/0000-0002-8893-1090, Roldan, Alberto and Villa, Alberto 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124 (8) , pp. 4781-4790. 10.1021/acs.jpcc.9b09791

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Abstract

A combination of experimental spectroscopies (UV–vis and Fourier-transform infrared) and computational modeling was used to investigate the coordination of small ligands (aminopropanol and propanediol) to Pd species during the metal nanoparticle formation process. Differences emerged between O- (propanediol) and N-containing (aminopropanol) ligands. In particular, a strong interaction between the NH amino group and Pd2+ ions could be inferred on the basis of spectroscopic evidences, which was corroborated by theoretical simulations, which confirmed the preferential coordination of aminopropanol through the NH group. This interaction seems to potentially cause the aminopropanol ligand to control the particle shape through a selective blocking of Pd(100) facets, which promote the growth on the Pd(111) facets.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI) Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	American Chemical Society
ISSN:	1932-7455
Funders:	EPSRC
Date of First Compliant Deposit:	18 March 2020
Date of Acceptance:	27 January 2020
Last Modified:	23 Nov 2024 04:15
URI:	https://orca.cardiff.ac.uk/id/eprint/130467

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