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Elucidating the structures and catalytic properties of metallic nanoparticles

Davis, Jack B. A. (2015)
Ph.D. thesis, University of Birmingham.

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The publications contained within this thesis present the application and development of computational methods for the study of metallic nanoparticles and nanoalloys. Principally these studies are dedicated to their structural characterisation and their interactions with small molecules; vital first steps toward understanding their role in key catalytic processes. Publications have also assessed the applicability of statistical mechanical methods and dispersion corrected DFT to these studies.

Palladium-iridium nanoalloys, which are under current investigation for their catalytic properties, are studied extensively using a range of computational methods. Their interactions with hydrogen and benzene are probed in order to better understand their role in tetralin hydroconversion and the preferential oxidation of CO. Structures are revealed to reflect the strongly demixing behaviour of the bulk alloy, with nanosize effects seen in their interactions with hydrogen.

The Birmingham Parallel Genetic Algorithm is presented and applied to the direct density functional theory global optimisation of Iridium and both gas-phase and surface supported gold-iridium nanoparticles. The program is shown to be capable of overcoming previous size restrictions while characterising quantum size effects in the iridium and gold-iridium structures. Significant differences are seen between the surface supported and gas-phase gold-iridium structures.

Type of Work:Ph.D. thesis.
Supervisor(s):Johnston, Roy (Professor)
School/Faculty:Colleges (2008 onwards) > College of Engineering & Physical Sciences
Department:School of Chemistry
Additional Information:

Publications resulting from research:

Jack B. A. Davis, Sarah L. Horswell and Roy L. Johnston, ‘Global Optimization of 8-10 Atom Palladium-Iridium Nanoalloys at the DFT Level’, The Journal of Physical Chemistry A, 2014, 118 (1), 208-214.

Jack B. A. Davis, Roy L. Johnston, Leonid Rubinovich, Micha Polak, ‘Comparative Modelling of Chemical Ordering in Palladium-Iridium Nanoalloys’. The Journal of Chemical Physics, 2014, 141, 224307.

Jack B. A. Davis, Sarah L. Horswell, Laurent Piccolo and Roy L. Johnston, Computational Study of the Adsorption of Benzene and Hydrogen on Palladium-Iridium Nanoalloys, Journal of Organometallic Chemistry, 2015, 792, 190-193.

Jack B. A. Davis, Francesca Baletto and Roy L. Johnston, ‘The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles’, The Journal of Physical Chemistry A, 2015 119 (37), 9703-9709.

Armin Shayeghi, Daniel Götz, Jack B. A. Davis, Rolf Schäfer and and Roy L. Johnston, ’Pool-BCGA: A Parallelised Generation-Free Genetic Algorithm for the Ab Initio Global Optimisation of Nanoalloy Clusters’, Physical Chemistry Chemical Physics, 2014, 17, 2104-2112.

Jack B. A. Davis, Armin Shayeghi, Sarah L. Horswell and Roy L. Johnston, ‘The Birmingham Parallel Genetic Algorithm and its Application to the Direct DFT Global Optimisation of IrN (N = 10−20) Clusters’, Nanoscale, 2015, 7, 14032-14038.

Subjects:QD Chemistry
Institution:University of Birmingham
ID Code:6297
This unpublished thesis/dissertation is copyright of the author and/or third parties. The intellectual property rights of the author or third parties in respect of this work are as defined by The Copyright Designs and Patents Act 1988 or as modified by any successor legislation. Any use made of information contained in this thesis/dissertation must be in accordance with that legislation and must be properly acknowledged. Further distribution or reproduction in any format is prohibited without the permission of the copyright holder.
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