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Computational Studies of Transition Metal Nanoalloys

  • Book
  • © 2011

Overview

Authors:
  1. Lauro Oliver Paz Borbón

    1. Planck Gesellschaft (FHI), Theory Department, Fritz-Haber-Institut der Max-, Berlin, Germany

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  • Nominated by the University of Birmingham, UK for a Springer Theses Prize
  • Results are relevant for theoretical and experimental studies of nanoalloy cluster structure and heterogeneous catalysis by bimetallic nanoparticles
  • The research is also applicable in technological applications of nanoalloys, such as in sensors, optics and magnetics.
  • Includes supplementary material: sn.pub/extras

Part of the book series: Springer Theses (Springer Theses)

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Table of contents (9 chapters)

  1. Front Matter

    Pages i-xvi
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  2. Introduction

    • Lauro Oliver Paz Borbón
    Pages 1-13

  3. Theoretical Background and Methodology

    • Lauro Oliver Paz Borbón
    Pages 15-31

  4. 34-Atom Pd–Pt Clusters

    • Lauro Oliver Paz Borbón
    Pages 33-44

  5. 98-Atom Pd–Pt Nanoalloys

    • Lauro Oliver Paz Borbón
    Pages 45-53

  6. 38-Atom Binary Clusters

    • Lauro Oliver Paz Borbón
    Pages 55-76

  7. Chemical Ordering of 34-Atom Pd–Pt Nanoalloys

    • Lauro Oliver Paz Borbón
    Pages 77-101

  8. Theoretical Study of Pd–Au Clusters

    • Lauro Oliver Paz Borbón
    Pages 103-132

  9. Chemisorption on Metal Clusters and Nanoalloys

    • Lauro Oliver Paz Borbón
    Pages 133-147

  10. Conclusions and Future Work

    • Lauro Oliver Paz Borbón
    Pages 149-151

  11. Back Matter

    Pages 153-155
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Keywords

About this book

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.

Authors and Affiliations

  • Planck Gesellschaft (FHI), Theory Department, Fritz-Haber-Institut der Max-, Berlin, Germany

    Lauro Oliver Paz Borbón

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