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Simulations of the thermodynamics and kinetics of NH3 at the RuO2 (110) surface
Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0001-9455-9558
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tillämpad sensorvetenskap. Linköpings universitet, Tekniska fakulteten.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tillämpad sensorvetenskap. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-2817-3574
Linköpings universitet, Institutionen för fysik, kemi och biologi, Kemi. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-5341-2637
2017 (engelsk)Inngår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 656, s. 9s. 77-85Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Ruthenium(IV)oxide (RuO2) is a material used for various purposes. It acts as a catalytic agent in several reactions, for example oxidation of carbon monoxide. Furthermore, it is used as gate material in gas sensors. In this work theoretical and computational studies were made on adsorbed molecules on RuO2 (110) surface, in order to follow the chemistry on the molecular level. Density functional theory calculations of the reactions on the surface have been performed. The calculated reaction and activation energies have been used as input for thermodynamic and kinetics calculations. A surface phase diagram was calculated, presenting the equilibrium composition of the surface at different temperature and gas compositions. The kinetics results are in line with the experimental studies of gas sensors, where water has been produced on the surface, and hydrogen is found at the surface which is responsible for the sensor response.

sted, utgiver, år, opplag, sider
Elsevier, 2017. Vol. 656, s. 9s. 77-85
Emneord [en]
Catalysis; Kinetics; Ruthenium dioxide; Sensor; Surface; Thermodynamics
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-133425DOI: 10.1016/j.susc.2016.10.006ISI: 000390969300012OAI: oai:DiVA.org:liu-133425DiVA, id: diva2:1060245
Tilgjengelig fra: 2016-12-28 Laget: 2016-12-28 Sist oppdatert: 2018-11-26

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Erdtman, EdvinAndersson, MikeLloyd Spetz, AnitaOjamäe, Lars

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