Avviso di conferenza: Daniele Toffoli "Selected Applications of Density Functional Theory to Surface Chemistry and Materials Science"

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Data evento
Data inizio evento: 
24/07/2014 - 16:00
Data fine evento: 
24/07/2014 - 17:00
Data pubblicazione evento
Pubblicato il: 
18/07/2014

AVVISO DI CONFERENZA
Il giorno GIOVEDI’ 24 LUGLIO 2014,
alle ore 16:00, nell'AULA A1 (III piano)
del DIPARTIMENTO DI SCIENZE CHIMICHE E FARMACEUTICHE,
Università di Trieste, Edificio C11, Via Giorgieri 1


il Dr. DANIELE TOFFOLI
Department of Chemistry - Middle East Technical University, Ankara, Turkey


terrà una conferenza dal titolo:

Selected Applications of Density Functional Theory to Surface Chemistry and Materials Science

In this talk I will give an overview of two applications of density functional theory (DFT) to surface chemistry and materials science, currently under study in our group. In the first part of the talk I will report on first-principles calculations performed within the gradient-corrected approximation (GGA) on model systems of Engelhard titanosilicate (ETS-10), with the aim to elucidate the effect of ion exchange on the structural and electronic properties of the Ti–O–Ti quantum wire. The partial and full exchange of Na+ cations with alkaline, earth-alkaline and transition metal ions have been investigated. The theoretical results have been complemented by experimental X-Ray diffraction (XRD) and Raman data in the region of the Ti–O–Ti stretching of the wire. The second part of the talk will be focused on the rationalization of recent experimental results reporting an enhanced sulfur tolerance of mixed ternary oxide systems, BaO/TiO2/Al2O3, with potential applications in NOx storage/reduction catalysts.

Ultimo aggiornamento: 27-04-2015 - 16:57
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