Naslov
DFT modeling and transport properties of PdGa and PdIn compounds

Autori
Batistić, Ivo ; Sorić, Marija ; Ivkov, Jovica ; Popčević, Petar ; Tutiš, Eduard ; Hahne, Michael ; Gille, Peter ; Smontara, Ana

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Proceedings of C-MAC Days 2014 / Smontara, Ana - Zagreb : Institut za fiziku, 2014, 26-26

ISBN
978-953-7666-11-8

Skup
C-MAC Days 2014

Mjesto i datum
Zagreb, Hrvatska, 08.11.2014

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
PdGa and PdIn compounds; catalyst materials; electronic properties

Sažetak
Intermetal l ic compounds are innovative catalyst materials. Their potential lies in spatial separation of active sites which enables high activity and selectivity.[1] Furthermore, it is possible to change their electronic properties by tuning their chemical composition. Palladium based intermetallic compounds, particularly PdGa and PdIn have shown very good catalytical properties in partial hydrogenation of acetylene to ethylene and methanol steam reforming processes respectively. Although catalysis occurs o n the surface, it is important to know properties of the bulk as well. In order to get a deeper insight into those systems we calculated their electronic and vibrational spectra within density functional theory (DFT) using Quantum ESPRESSO [2] and WIEN2k c ode [3]. Detailed analysis of their experimental transport properties with correlation to the electronic structure will be presented.[4] We extracted scattering rates of different bands by the use of experimental transport properties. From vibrational spec tra and electrical resistivity we successfully estimated Debye temperature and correlated it to the specific heat results [1] J. Prinz, R. Gaspari, C. A. Pignedoli, J. Vogt, P. Gille, M. Armbrüster, H. Brune, O. Gröning, D. Passerone and R. Widmer, Angew . Chem. Int. Ed. 51 (2012) 9339. [2] P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin - Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J. Phys.: Condens. Matter, 21 (2009) 395502. [3] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka and J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2001. ISBN 3 - 9501031 - 1 - 2 [4] M. Wenck a, M. Hahne, A. Kocjan, S. Vrtnik, P. Koželj, D. Korže, Z. Jagličić, M. Sorić, P. Popčević, J. Ivkov, A. Smontara, P. Gille, S. Jurga, P. Tomeš, S. Paschen, A. Ormeci, M. Armbrüster, Yu. Grin, J. Dolinšek, Intermetalics 55 (2014) 56

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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