Naslov
Optimizacija parametara reakcijskog polja sila i teorijsko istraživanje katalitičkih svojstava MnFeO3
(Reactive force field optimization and MnFeO3 catalyst theoretical investigation)

Autori
Gomzi, Vjeran ; Duplančić, Marina ; Tomašić, Vesna

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

Izvornik
18th Ružička days Book of abstracts / Jukić, Anto - Zagreb : Osijek : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI) ; Prehrambeno tehnološki fakultet Sveučilišta Josipa Jurja Strossmayera u Osijeku, 2020, 142-142

ISBN
978-953-6894-75-8

Skup
18. Ružičkini dani "Danas znanost - sutra industrija"

Mjesto i datum
Vukovar, Hrvatska, 16.09.2020. - 18.09.2020

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
ReaxFF, MD simulation, parameter optimization, MnFeO3

Sažetak
In a recent unpublished research of catalytic activity of several MnMOx (M = Cu, Fe, Ni) metal-oxide catalysts the Reactive force field (ReaxFF) method has been shown to model well such processes. The investigation raised interest in developing parameters for calculation of mixed metal-oxide species, which were at the time non-existent. Here we present first and preliminary results of training the ReaxFF for the Mn-Fe-O-C interaction. The training set of 39 structures consisting of at minimum the Mn, Fe and O atoms, obtained in their crystal form from Materials Project database [1, 2]. Each step in parameter optimization has been done performing MD minimization of 5000 steps of 0.1 fs using the NVT/Berendsen thermostat. Parameters were optimized using the parabolic search as implemented in the original van Duin code [3] with some in-home modifications. First, optimization is performed at temperature of 1 K. Initial parameters are then re-optimized using the same training set at temperatures 300 K and 500 K. The force field is applied to the process of toluene adsorption/degradation on MnFeO3 catalyst. Results obtained show agreement to previous experimental expectations, although some remarks are given, since the presumed crystal structure of Mn1-xFexO3 may have major impact for such theoretical predictions.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Interdisciplinarne prirodne znanosti, Kemijsko inženjerstvo

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