Experiment and computation in the discovery of new catalysts
Professor Matthew Rosseinsky FRS, University of Liverpool, UK
Abstract
A high-throughput materials discovery approach to identify Fischer-Tropsch catalysts (Boldrin, Chemical Science 2015) that combines direct measurement of stability with proxy measurement of activity and selectivity is presented. Such approaches enable rapid hypothesis testing, but are reliant on the quality of the knowledge and understanding that generates these hypotheses. Computation offers a route to identify candidate functional materials for synthesis and thus inform library design. I will describe an approach that builds chemical knowledge into crystal structure prediction, and exemplify it in the identification of a new solid oxide fuel cell cathode where the key components for electrocatalytic activity are built in to the materials design (Dyer, Science 2013).
Show speakers
Professor Matthew Rosseinsky FRS, University of Liverpool, UK
Professor Matthew Rosseinsky FRS, University of Liverpool, UK
"Matthew Rosseinsky obtained a degree in Chemistry from the University of Oxford and a D Phil under the supervision of Professor P Day, FRS in 1990. He was a Postdoctoral Member of Technical Staff at AT &T Bell Laboratories in Murray Hill, New Jersey where his work with D W Murphy, A F Hebard and R C Haddon led to the discovery of superconductivity in alkali metal fullerides. In 1992, he was appointed University Lecturer at the Inorganic Chemistry Laboratory, University of Oxford, where he remained until 1999 when he moved to the University of Liverpool as Professor of Inorganic Chemistry. He was awarded the inaugural de Gennes Prize for Materials Chemistry (a lifetime award for achievement in this research area open to all scientists internationally) by the Royal Society of Chemistry in 2009 and the CNR Rao Award of the Chemical Research Society of India in 2010. He was elected a Fellow of the Royal Society in 2008, and was awarded the Hughes Medal of the Royal Society in 2011. His work addresses the synthesis of new functional materials for energy and information storage applications, and has been characterised by extensive collaboration with many academic and industrial colleagues."
Developing catalysts to prepare polymers from renewable sources
Professor Charlotte Williams, University of Oxford, UK
Abstract
The lecture will describe recent research into homogeneous metal catalysts for ring-opening polymerizations and ring-opening copolymerization reactions. The development and application of a series of dinuclear metal complexes, focussed on Zn(II) and Mg(II), as catalysts for carbon dioxide/epoxide copolymerization will be presented.1 These catalysts show unexpectedly high activities, under low pressure conditions, to selectively produce polycarbonate polyols. The polymerization kinetics and detailed studies of the catalysts will be presented. Finally, the application of the dinuclear catalysts for a new type of sequence selective catalysis, whereby tailored block copolymers are prepared from mixtures of monomers, will be described. The principles (kinetics) which under-pin the monomer selectivity will be presented and opportunities to apply this catlaysis more broadly will be highlighted.
1. (a) Paul, S.; Zhu, Y. Q.; Romain, C.; Saini, P. K.; Brooks, R.; Williams, C. K. Chem. Commun. 2015, 6459-6479; (b) Saini, P. K.; Romain, C.; Williams, C. K. Chem. Commun. 2014, 50, 4164-4167; (c) Romain, C.; Williams, C. K. Angew. Chem. Int. Ed. 2014, 53, 1607-1610; (d) Bakewell, C.; White, A. J. P.; Long, N. J.; Williams, C. K. Angew. Chem. Int. Ed. 2014, 9226 –9230; (e) Kember, M. R.; Williams, C. K. J. Am. Chem. Soc. 2012, 134, 15676-15679.
Show speakers
Professor Charlotte Williams, University of Oxford, UK
Professor Charlotte Williams, University of Oxford, UK
Charlotte K Williams (Department of Chemistry, Oxford University) researches catalysis that allow renewable resources to be used to make polymers, composites and fuels. Her research includes the development of homogeneous catalysts for polymerizations of plant-derived resources and carbon dioxide to deliver oxygenated polymers. She also investigates colloidal nanoparticle catalysts for the hydrogenation of carbon dioxide or syn-gas to methanol and dimethyl ether. More information can be found at her research group webpages: http://research.chem.ox.ac.uk/charlotte-williams.aspx. She is the founder of econic technologies which commercializes catalysts for carbon dioxide/epoxide copolymerizations (http://www.econic-technologies.com/). Her work has been recognised by the RSC Corday Morgan Prize (2015) and the WISE Tech Start Up Award (2014).
Synthesis of new materials
Professor C N R Rao, Jawaharlal Nehru Centre for Advanced Scientific Research, India
Abstract
Artificial photosynthesis is a promising method for producing renewable energy by use of sun light. Artificial photosynthesis employing the modified Z-sheme of natural photosynthesis can be exploited both for the oxidation and reduction of water. Oxidation of water is successively achieved by the use of cobalt and manganese oxides with the cations in the 3+ state with one eg electron.1,2 Hydrogen can be produced by the dye-sensitized photochemical process3 or by the use of semiconductor heterostructures4. In this presentation, ways of splitting water will be presented, followed by recent results obtained on the photochemical generation of hydrogen by different strategies specially those involving semiconductor heterostructures of the type ZnO/Pt/CdS4 or nanosheets of chalcogenides 3,5 such as MoS2 and MoSe2. Other novel strategies for hydrogen generation such as the solar-thermal route based on oxides6 will also be examined.
U. Maitra, B.S. Naidu, A. Govindaraj and C.N.R. Rao, PNAS, 110, 11704 (2013).
B.S. Naidu, U. Gupta, U. Maitra and C.N.R. Rao, Chem. Phys. Lett. 591, 277 (2014).
U. Maitra, U. Gupta, M. De, R. Datta, A. Govindaraj and C.N.R. Rao, Angew. Chem. Int. Ed. 52, 13057 (2013).
S.R. Lingampalli, U. Gautam and C.N.R. Rao, Energy Environ. Sci. 6, 3589 (2013).
U. Gupta, B.S. Naidu, U. Maitra, A. Singh, S. Shirodkar, U.V. Waghmare and C.N.R. Rao, Appl. Phys. Lett. (Materials), 2, 092802 (2014).
S. Dey, B.S. Naidu, A. Govindaraj and C.N.R. Rao, Phys. Chem. Chem. Phys. 17, 122 (2015).
Show speakers
Professor C N R Rao, Jawaharlal Nehru Centre for Advanced Scientific Research, India
Professor C N R Rao, Jawaharlal Nehru Centre for Advanced Scientific Research, India
C N R Rao obtained his PhD degree from Purdue University and DSc degree from the University of Mysore. He is the National Research Professor of India, Linus Pauling Research Professor at the Jawaharlal Nehru Centre for Advanced Scientific Research and Honorary Professor at the Indian Institute of Science. His research interests are in the chemistry of materials. He has authored nearly 1500 research papers and edited or written 48 books in chemistry. A member of several academies including the Royal Society and the US National Academy of Sciences, French Academy, The Japan Academy and the Pontifical Academy of Sciences, he is the recipient of the Einstein Gold Medal of UNESCO, Hughes and Royal Medals of the Royal Society, Dan David Prize and Trieste Prize for materials research and the first India Science Prize. He is an honorary fellow of the Royal Society of Chemistry and Institute of Physics, London.