Shaping Nanostructures Using Molecules
Metallic nanoparticles are widely used for technological applications in catalysis, data storage and solar energy. However, the performance of nanoparticles is usually determined by the shape of nanoparticles. Therefore, understanding the morphology and composition of the metallic nanoparticles changed by environment is important. In this presentation, we will discuss the external factors, such as adsorbed molecules and substrate material, on nanoparticle using density functional theory (DFT) calculations. First, we present the morphology changing of L10 ordered FePt epitaxial growth on Mg(1-x)TixO substrates . Second, we demonstrate the investigation on Ti nanoparticles oxidation, strain and oxygen penetration . Next, we investigate the atomic arrangement of TiPt nanoparticles under different oxygen adsorption . Finally, we study the strong metal-support interaction (SMSI) between Au nanoparticles and ZnO substrates and partly explain the enhanced catalytic reaction (CO oxidation) by the ZnO encapsulation. The investigations show computational calculations can be used to model modification of nanoparticles by adsorbed molecules or supports, and study the properties changing, such as morphology, energy barrier, atomic arrangement and catalytic performance. In summary, the study demonstrates the functional characteristics of nanoparticles highly depend on their nanostructures. S-H. Hung and K. P. McKenna, Phys. Rev. Materials 1, 024405 (2017).
 S-H. Hung and K. P. McKenna, J. Phys. Chem. C 122, 3107 (2018).
 S. Gholhaki, S-H. Hung, D. J. H. Cant, C. E. Blackmore, A. G. Shard, Q. Guo, P. McKenna and R. E. Palmer, RSC Adv. 8, 27276 (2018).