Computational Studies of Transition Metal Nanoalloys

Download or read book Computational Studies of Transition Metal Nanoalloys written by Lauro Oliver Paz Borbón and published by Springer Science & Business Media. This book was released on 2011-04-29 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.