Naslov
Water Gas-Shift Reaction Catalysis in Supported Ionic Liquid Phase

Autori
Stepić, Robert ; Vučemilović-Alagić, Nataša ; Berger, Daniel ; Wick, Christian ; Bauer, Tanja ; Haumann, Marko ; Wasserscheid, Peter ; Libuda, Jorge ; Harting, Jens ; Smith, Ana-Sunčana ; Smith, David Matthew

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

Skup
International Congress Engineering of Advanced Materials-ICEAM2017Session 197Talk 73 Erlangen, Germany

Mjesto i datum
Erlangen, Njemačka, 10.10.2017. - 12.10.2017

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
Water-Gas Shift ; Ruthenium Catalyst ; Supported Ionic Liquid Phase

Sažetak
The Water-Gas shift reaction (WGSR) results in the conversion of carbon monoxide and water into hydrogen and carbon dioxide, usually in the presence of a catalytic material. This is a very important process in the industry [1], and finding and understanding catalytic systems which maximize the efficiency of the reaction is of great value.In this work we focus on a Ruthenium based class of catalysts, which show great performance in the supported ionic liquid phase (SILP) [2]. The problem of unresolved mechanism is tackled alongside the monomer-dimer equilibrium and potential active species. We utilize a wide varietyof techniques from quantum chemistry, ranging from optimizations and vibrational analysis to nudged elastic band searches, to characterize this system. All of the calculations are done within the density functional theory framework using the augmented def2 basis sets which were shown to work well for these kinds of systems [3]. The goal of this study is to describe the reaction mechanism involving the species that show highest activities in SILP systems, in both the qualitative and the quantitative manner. Also the equilibrium between different monomeric and dimeric species and the effect of the solvent are estimated. These findings can later be applied within different theoretical frameworks to modelthe modern SILP reactors on multiple scales.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

Napomena
Excellence Cluster “Engineering of Advanced Materials” at the FAU, DAAD project Multiscale Modelling of Supported Ionic Liquid Phase Catalysis (2017–2018)

POVEZANOST RADA