THE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING SPECIAL SEMINAR ANNOUNCEMENT MSE 595A – COLLOQUIUM

TUESDAY NOVEMBER 26, 2019 2:00PM-2:50PM HARSHBARGER BLDG. 332

Computer-aided Design of Nano-Sulfides for Applications

Nora H. de Leeuw

School of Chemistry, , UK

Computer modelling is an extremely useful tool to investigate structures and mechanisms that are inaccessible experimentally and to help interpret experiment. Furthermore, computational techniques are increasingly truly predictive in identifying promising materials and processes for specific applications. Here, we present a computational study of promising catalysts for sustainable energy production. capture and utilisation is gaining significant attention, not only driven by environmental factors but also by the potential to exploit it as chemical feedstock. One plausible utilisation route is its conversion to small organic molecules as pre-cursors to fuels and chemicals, although CO2 is thermodynamically very stable and its reduction is energy-intensive. However, CO2 conversion does take place under mild conditions in chemoautotrophic bacteria catalysed by enzymes. These enzymes often contain Fe4S4 cubane clusters, which have been shown to act as electron-transfer sites, but they can also be catalytically active centres for molecule transformations. A number of iron sulfide minerals are structurally similar to this cluster – a fact that suggests that they may well be suitable heterogeneous catalysts. Here, we present a combined theoretical and experimental investigation of a number of iron sulfide minerals and their potential as suitable catalysts in the transformation of CO2 into organic molecules. Iron sulphides are also promising photo-catalysts and we will also present a recent combination of computational and experimental research to explain the enhanced photo-response of mixed pyrite-marcasite materials compared to the phase-pure materials.

Professor Nora de Leeuw is Professor of Computational Chemistry at Cardiff University in the UK. She is also Pro-Vice Chancellor (International and Europe) at Cardiff University, and in this role she is responsible for the University's international activities, partnerships and collaborative research. Professor de Leeuw is a prominent scientist with an international reputation in the field of computational chemistry of materials and minerals. She has held research and academic positions at the , , Birkbeck College London and University College London, where she was a Royal Society Industry Fellow, Director of Research, and founding Director of the EPSRC Industrial Doctorate Centre in Molecular Modelling and Materials Science and the AWE-UCL Centre in Computational Materials Science. In January 2020, she will move to the , where she will take up the post of inaugural Executive Dean of the new Faculty of Engineering and Physical Sciences. Professor de Leeuw has held international professorial appointments at Utrecht University, the Netherlands, and Université de Paris-Est, France. She is a Fellow of the Royal Society of Chemistry, Fellow of the Learned Society of Wales, and Member of Academia Europaea.