Computational Studies of Transition Metal Nanoalloys by Lauro Oliver Paz Borbón

By Lauro Oliver Paz Borbón

the point of interest of this thesis is the computational modelling of transition steel bimetallic (nanoalloy) clusters. extra particularly, the learn of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a couple of tens of atoms within the fuel part. the writer used a mix of world optimization suggestions - coupled with a Gupta-type empirical many-body capability - and Density practical concept (DFT) calculations to check the constructions, bonding and chemical ordering, in addition to examine the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This study is extremely suitable to experimental catalytic reviews and has led to greater than seven guides in foreign journals.

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