Date/Time: 14:30 p.m. Thursday, September 21st
Venue: Room A332, No.50 Building
Lecturer: Prof. Konstantin M. Neyman
Abstract： Active metal components are present in common heterogeneous catalysts as nano-aggregates of thousands of atoms. Due to their sizes, these species remain inaccessible for calculations based on the density-functional theory. However, such species could be rather realistically represented by computationally tractable smaller metal nanoparticles (NPs), We illustrate this for Pd catalysts as well as for the building of active sites on Pt/ceria catalysts. Employed by us NP models expose a variety of active sites, whose structure and geometric flexibility notably better match those of the sites present in model and technical catalysts under experimental conditions. Thus, we advocate broad usage of NP models in first-principles catalytic studies. The talk will deal with optimizing chemical ordering in bimetallic nanoalloys using DFT calculations. Our new method allows predicting energetically stable structures of crystalline nanoalloys with thousands of atoms. The method opens a way to model nanoalloys of various metal spanning the Periodic Table. Its broad application can strongly accelerate design of tailor-made nanoalloys and deepen general understanding of the bonding in nanoalloys.
About Lecturer： Prof. Neyman obtained his PhD in Chemistry from the Inst. of Inorganic Chemistry in Novosibirsk and completed his Habilitation and Venia Legandi in Theoretical chemistry at the TU München. Now, he is ICREA Professor at the Department de Ciència dels Materials i Química Física and the Institut de Química Teòrica i Computacional, Universitat de Barcelona, leading the group Reactivity of Nanostructures. He published a book, 10 reviews, over 180 articles in referred journals and has made ~300 presentations at conferences and in universities, ~110 of them as invited lectures. His publications were cited >6400 times, h-index = 47 (since 1991). He has contributed to the attraction of funds for more than 40 research projects.