Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies

Notker Rösch, Vladimir A. Nasluzov, Konstantin M. Neyman, Gianfranco Pacchioni, Georgi N. Vayssilov

Research output: Contribution to journalReview articlepeer-review

21 Scopus citations

Abstract

This review describes high-level computational activities concerning adsorption complexes and metal species supported on ionic metal oxides and in zeolite cages. We focus on applications carried out by the authors with the help of density functional codes developed at the Technische Universität München, in particular, with the new powerful parallel code PARAGAUSS. The following topics are covered: (i) computational method and details of the calculations; (ii) pertinent aspects of method development; (iii) adsorption complexes of small probe molecules, such as CO, N2, CH4, C2H2, CH3OH, on surfaces of the ionic metal oxides MgO and α-Al2O3 as well as in zeolites; (iv) deposited transition metal particles, e.g. of Cr, Co, Ni, Cu, Mo, Rh, Pd, Ag, W, Re, Os, Ir, Pt, and Au, on metal oxide surfaces and in zeolite cavities and complexes with these metal species; (v) complexes of CO molecules adsorbed on palladium nanoclusters.

Original languageEnglish
Pages (from-to)367-450
Number of pages84
JournalTheoretical and Computational Chemistry
Volume15
StatePublished - 2004

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