Experiment and computation in the discovery of new catalysts
Professor Matthew Rosseinsky FRS, University of Liverpool, UK
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).
Developing catalysts to prepare polymers from renewable sources
Professor Charlotte Williams, University of Oxford, UK
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.
Synthesis of new materials
Professor C N R Rao, Jawaharlal Nehru Centre for Advanced Scientific Research, India
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).