Download Computational Studies of Transition Metal Nanoalloys by Lauro Oliver Paz Borbón PDF

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 research 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 mixture of worldwide optimization concepts - coupled with a Gupta-type empirical many-body capability - and Density useful thought (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 examine is very proper to experimental catalytic experiences and has ended in greater than seven courses in overseas journals.

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