Dynamic properties and ligand induced structural evolution of nanoparticles for catalysts: density functional theory and molecular dynamics studies

Abstract

Nanoparticles have been a subject of intense investigation in recent years because of their novel and size dependent properties as well as possible technological applications. Especially, the mechanisms through which metal particles form in solution have received a great deal of attention due to the importance of achieving an accurate control of the nucleation and growth processes, which is necessary to produce particles of uniform size, and shape. Though the last decade has witnessed the successful synthesis of metal nanoparticles in a variety of size and shapes, however, some parts still remain far from fully answered due to the technological limits on nano-sized system. In this thesis, as the alternative way, I will attempt to use a computational approach to deal with detailed dynamics and structural evolution of nanoparticles. With the aid of the computational method, I will present detailed dynamic properties of supported nanoparticles which are used in practical application. After that, the effects of ligands on structural evlution and catalytic reaction of nanoparticles are also investigated.