Реферат: Kls-1 Metal nanoparticles (NPs) are key component of numerous materials. Yet, monometallic NPs are often insufficiently versatile, which limits their use. Conversely, diversity of mixedmetal NPs (nanoalloys) enables tailoring their properties for a given application much easier. It is very hard to experimentally determine the atomically resolved composition (atomic ordering) in nanoalloys. We recently proposed an innovative method to ascertain atomic ordering in nanoalloys by density functional calculations [1]. This method is applicable to combinations of transition metals with each other and with s,p-elements [1-5]. It allows one to reliably predict stable atomically resolved 3-dimensional structures of nanoalloys, thus guiding their manufacturing. The method also permits to assess structural changes in nanoalloys at elevated temperature, under reaction atmosphere or on a support. We shall outline the method and exemplify its application to nanoalloys based on Pd [1], Pt [2-4] and Ni [5]. Our method renders possible generating databases of structures and energies of alloy NPs spanning the Periodic Table. Its applications deepen the understanding of chemical bonding in nanoalloys and accelerate the discovery of tailor-made nanoalloys. This approach enables real-time simulation of various kinds of nanoalloy particles with thousands of atoms.

Библиографическая ссылка: Neyman K.M. , Kovács G. , Kozlov S.M.
Innovative Computational Design of Advanced Nanoalloy Materials for Catalysis and Beyond
X International Conference “Mechanisms of Catalytic Reactions” 02-06 Oct 2016