Chairs
Professor Richard Catlow FRS, University College London, UK
Professor Richard Catlow FRS, University College London, UK
Richard Catlow’s scientific programme develops and applies computer models to solid state and materials chemistry - areas of chemistry that investigate the synthesis, structure and properties of functional materials. His approach applies powerful computational methods with experiment, to contribute to areas as diverse as catalysis and mineralogy. His approach has also advanced our understanding of how defects in the atomic level structure of solids can play a key role in modifying their electronic, chemical and mechanical properties.
His work has offered insight into the behaviour of nuclear fuels under irradiation and to the molecular mechanisms underlying industrial catalysis, especially involving microporous materials and metal oxides, in structural chemistry and mineralogy. Simulation methods are now routinely used to predict the structures of complex solid materials.
His work has been extensively published and cited with over 1000 research articles and several books and reviews.
He has worked extensively on collaborative projects with the developing world, especially in Africa, and was elected Foreign Secretary of the Royal Society - the Academy of Sciences of the UK - in 2016.
09:05-09:30
Non-thermal plasma activated catalysis for low temperature operation
Professor Chris Hardacre, University of Manchester, UK
Abstract
Hybrid non-thermal plasma catalysis has a significant potential to provide a low energy pathway to activate molecules and catalysts to enable processes to operate at lower temperatures than would occur if activated thermally. This presentation will show how plasma activation can be utilised to promote the water gas shift reaction, deNOx reactions and methane combustion. The role of the plasma will be explored and the mechanism of thermal vs plasma activated processes will be shown.
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Professor Chris Hardacre, University of Manchester, UK
Professor Chris Hardacre, University of Manchester, UK
Chris Hardacre is Head of the School of Chemical Engineering and Analytical Science at the University of Manchester. He obtained a PhD from Cambridge University in 1994 and was an SERC research and a junior research fellow at Emmanuel College, Cambridge. He moved to Queen’s University, Belfast in 1995 and in 2003, he was appointed as Professor of Physical Chemistry and became Director of the Centre for the Theory and Application for Catalysis. In 2016, he moved to the University of Manchester. He is a Co-PI for the UK Catalysis Hub and has research interests in the use of kinetic and spectroscopic techniques to determine gas phase and liquid phase heterogeneously catalysed reaction mechanisms, development of new catalytic processes for bulk and fine chemical applications and fuel cells. He has published over 370 papers, nine patents and six book chapters.
09:45-10:15
Alkane partial oxidation using dioxiranes in solution at low temperatures
Dr Sara Yacob, Exxon Mobil, USA
Abstract
Direct catalytic partial oxidation of alkanes, such as methane, in the gas phase can often require high temperatures for activation of the strong aliphatic C–H bond. High temperature reaction conditions can frequently lead to gas phase radical reactions, with intrinsically low selectivity and poor control of yields. However, partial oxidation catalysts capable of efficiently operating at low temperatures may limit the over-oxidation of the alkane substrate and thereby improve selectivity. Frequently, when supported transition metal catalysts are used for C–H bond activation, irreversible deactivation via metal reduction, particle sintering, or coke deposition is observed. Therefore, this study focuses on examining alkane oxidation using completely metal-free organocatalysts, dioxiranes, in solution at low temperatures. Typical dioxiranes, such as dimethyldioxirane and methyl(trifluoromethyl)dioxirane, can be prepared by oxidation of the parent ketone so that the dioxirane can be added as isolated species, however, in this manner the dioxirane serves only as a stoichiometric oxidant. This work aims to generate dioxirane in situ so that the process can be catalytic with respect to the ketone using H2O2 as the stoichiometric oxidant.
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Dr Sara Yacob, Exxon Mobil, USA
Dr Sara Yacob, Exxon Mobil, USA
Sara Yacob completed her undergraduate work at The University of Michigan in Ann Arbor, Michigan where she majored in Chemical Engineering. As an undergraduate researcher under the direction of Dr Omolola Eniola Adefeso she worked on using alginate biogels as non-immunogenic reactive substrates for neutrophil adhesion during the inflammation cascade. After graduation she worked for 2 years at the Dow Corning Corporation (now Dow Chemical Company) as a process design and manufacturing engineer. She completed her graduate degree in Chemical and Biological Engineering at Northwestern University under the direction of Dr Justin Notestein. Her gradate research investigated catalytic routes to methyl methacrylate via ethanol carbonylation to yield propionates. Upon graduation she joined the ExxonMobil Research and Engineering Company. Her current research interests include low temperature selective partial oxidative conversion of alkanes and mechanistic studies to assess the catalytic properties of noble metal supported oxide catalysts.
11:00-11:45
TiO2 and ZrO2 in biomass conversion: why catalyst reduction helps
Professor Gianfranco Pacchioni, University of Milano-Bicocca, Italy
Abstract
Reducible oxides are considered to be more active than non-reducible oxides in catalytic conversion of biomass to biofuels, but the reasons are unclear and are the object of this talk. The properties of anatase TiO2 and tetragonal ZrO2 (101) surfaces have been studied using DFT+D calculations with inclusion of dispersion forces. The attention is on the role of surface reduction, either by creation of oxygen vacancies, or by treatment in hydrogen. The presence of reduced centers on the surface of titania or zirconia (either Ti3+ or Zr3+ ions or oxygen vacancies) results in lower barriers and more stable intermediates in two key reactions in biomass catalytic conversion: ketonization of acetic acid and deoxygenation of phenol. The role of supported Ru nanoparticles is also considered. They favour H2 dissociation and hydrogen spillover, resulting in hydroxylated surfaces. H2O desorption from the hydroxylated surfaces may be a relevant mechanism for the regeneration of oxygen vacancies, in particular on low-coordinated sites of oxide nanoparticles. Finally, the role of nanostructuring on oxide reduction is discussed. ZrO2 nanoparticles of diameter of about 2 nm have completely different behaviour compared to the bulk oxide, and are much more reducible. Nanostructured zirconia has a similar behaviour as titania.
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Professor Gianfranco Pacchioni, University of Milano-Bicocca, Italy
Professor Gianfranco Pacchioni, University of Milano-Bicocca, Italy
Gianfranco Pacchioni received his PhD at the Freie Universität Berlin in 1984. He worked at the IBM Almaden Research Center, at the Technical University of Munich, and at the University of Milano. Since 2000 he has been Full Professor at the University of Milano Bicocca where he is presently Vice Rector for Research. He received various awards including the Humbold Preis (2005), and the Blaise Pascal Medal of the European Academy of Sciences (2016). He is member of the Accademia Nazionale dei Lincei and other prestigious organisations. He has published 450 papers (>20000 citations, h-index 74; source ISI Web of Science) and given more than 350 lectures. His main interests are the electronic structure of oxides and their surfaces and interfaces, defects in oxides, supported metal clusters, and catalysis.
11:45-12:15
A deeper understanding of structured Co-Fischer Tropsch Synthesis catalysts via chemical tomography
Professor Andy Beale, University College London, UK
Abstract
The imaging of catalysts under reaction conditions has advanced significantly in recent years. The combination of the computed tomography (CT) approach with methods such as X-ray diffraction (XRD), X-ray fluorescence (XRF), and X-ray absorption near edge spectroscopy (XANES) now enables local chemical and physical state information to be extracted from within the interiors of materials which are, by accident or design, inhomogeneous. The spatially resolved signals obtained reveal information otherwise lost in bulk measurement. Studying intact materials rather than idealised powders allows for behaviour under industrially relevant conditions to be observed. Such methods have been applied to study catalytic systems over a range of length scales (from ~1 µm to 10 mm). On small length scales (<200 µm), X-ray transmission at ‘low’ energies (<10 keV) is possible and allows for performing multi-modal imaging (i.e. combined spectroscopic and diffraction imaging) on packed-bed micro-reactors (Co/SiO2 FTS catalysts) enabling for a more inclusive correlation of catalyst composition with performance. On larger length scales (i.e. >few mm) high energy scattering computed-CT enables large/dense objects to be studied i.e. 3 mm Co/g-Al2O3 pellets. This information is vital to rational catalyst and reactor design that cannot be obtained by conventional bulk measurements.
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Professor Andy Beale, University College London, UK
Professor Andy Beale, University College London, UK
Andrew M Beale is an EPSRC Early career Fellow and Professor of Inorganic Chemistry at UCL based at the Research Complex at Harwell, Rutherford Appleton Laboratories in Harwell, Didcot. He is also co-director of the spin-off company Finden Ltd. Current research interests fall mainly into the category of catalysis and solid-state chemistry particularly studied under dynamic or operando conditions. Specific areas of interest include the development of novel imaging techniques (‘multimodal’) for the study of single catalyst bodies/grains under real reaction conditions, determining the nature of the active site and reaction mechanism in catalysts for NOx abatement, methane activation/upgrading, unravelling the self-assembly mechanism of the microporous materials and the characterisation of catalytically active supported nanoparticles.