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Simulations of the thermodynamics and kinetics of NH3 at the RuO2 (110) surface
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-9455-9558
Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Applied Sensor Science. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2817-3574
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-5341-2637
2017 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 656, p. 9p. 77-85Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 656, p. 9p. 77-85
Keywords [en]
Catalysis; Kinetics; Ruthenium dioxide; Sensor; Surface; Thermodynamics
National Category
Analytical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-133425DOI: 10.1016/j.susc.2016.10.006ISI: 000390969300012OAI: oai:DiVA.org:liu-133425DiVA, id: diva2:1060245
Available from: 2016-12-28 Created: 2016-12-28 Last updated: 2018-11-26

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Erdtman, EdvinAndersson, MikeLloyd Spetz, AnitaOjamäe, Lars

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