Computational Studies of Transition Metal Nanoalloys by Lauro Oliver Paz Borbón

By Lauro Oliver Paz Borbón

The concentration of this thesis is the computational modelling of transition steel bimetallic (nanoalloy) clusters. extra in particular, the examine of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a number of tens of atoms within the gasoline part. the writer used a mix of world optimization recommendations - coupled with a Gupta-type empirical many-body power - and Density practical conception (DFT) calculations to review the buildings, bonding and chemical ordering, in addition to examine the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This study is very correct to experimental catalytic stories and has led to greater than seven guides in foreign journals.

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