Computational Studies of Transition Metal Nanoalloys [recurso electrónico] / by Lauro Oliver Paz Borbón.

Por: Borbón, Lauro Oliver Paz [author.]Colaborador(es): SpringerLink (Online service)Tipo de material: TextoTextoSeries Springer Theses ; 1Editor: Berlin, Heidelberg : Springer Berlin Heidelberg, 2011Descripción: XVI, 156 p. online resourceTipo de contenido: text Tipo de medio: computer Tipo de portador: online resourceISBN: 9783642180125Tema(s): Chemistry | Catalysis | Nanochemistry | Chemistry | Theoretical and Computational Chemistry | Nanochemistry | CatalysisFormatos físicos adicionales: Printed edition:: Sin títuloClasificación CDD: 541.2 Clasificación LoC:QD450-801Recursos en línea: Libro electrónicoTexto
Contenidos:
Introduction -- Theoretical Background and Methodology -- 34-atom Pd-Pt Clusters -- 98 atom Pd-Pt nanoalloys -- 38-atom binary clusters -- Chemical ordering of 34-atom Pd-Pt nanoalloys -- Theoretical study of Pd-Au clusters -- Chemisorption on metal clusters and nanoalloys -- Conclusions and Future Work.
En: Springer eBooksResumen: 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.
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Existencias
Tipo de ítem Biblioteca actual Colección Signatura Copia número Estado Fecha de vencimiento Código de barras
Libro Electrónico Biblioteca Electrónica
Colección de Libros Electrónicos QD450 -801 (Browse shelf(Abre debajo)) 1 No para préstamo 375642-2001

Introduction -- Theoretical Background and Methodology -- 34-atom Pd-Pt Clusters -- 98 atom Pd-Pt nanoalloys -- 38-atom binary clusters -- Chemical ordering of 34-atom Pd-Pt nanoalloys -- Theoretical study of Pd-Au clusters -- Chemisorption on metal clusters and nanoalloys -- Conclusions and Future Work.

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.

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