【学术讲座】Computer-aided design of materials for sustainable energy applications
报告题目：Computer-aided design of materials for sustainable energy applications
Nora H. de Leeuw
School of Chemistry, Cardiff University, UK
Computer modelling is an extremely useful tool to investigate structures and processes 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 some of our computational studies of materials that are, or could be, promising in sustainable energy applications. First, the presentation will show how computation can help identify promising materials for solid oxide fuel cells (SOFC) or solid oxide electrolysis cells (SOEC), which are alternatives to traditional power sources. However, but to reduce material cost and improve SOFC lifetime, materials are required that operate at lower temperatures of between 500-700C. Focusing on the SOFC cathode, promising material should have a small thermal expansion coefficient compatible with its coupled electrolyte, high surface area to increase the active site for the oxygen reduction reaction (ORR), and high ORR catalytic activity at the operating temperature. Anode materials are equally important, and here we focus in particular on the triple phase boundary, where metal catalysts, the oxide support and the gas phase meet and where the relevant reactions take place.
Finally, the lecture will show recent results, combining computation and experiment to explain the importance of hetero-junctions for the enhanced performance of mixed pyrite/marcasite materials for solar cell applications.