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Details

Autor(en) / Beteiligte
Titel
Computational Studies of Transition Metal Nanoalloys [electronic resource]
Auflage
1st ed. 2011
Ort / Verlag
Berlin, Heidelberg : Springer Berlin Heidelberg
Erscheinungsjahr
2011
Link zum Volltext
Beschreibungen/Notizen
  • Description based upon print version of record.
  • Includes bibliographical references and index.
  • 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.
  • English
Sprache
Englisch
Identifikatoren
ISBN: 3-642-18012-4
OCLC-Nummer: 902403882
Titel-ID: 9925026844206463