A1 Journal article (refereed)
Unraveling the prominent role of the Rh/ZrO2-interface in the water-gas shift reaction via a first principles microkinetic study (2018)
Kauppinen, M., Melander, M., Bazhenov, A., & Honkala, K. (2018). Unraveling the prominent role of the Rh/ZrO2-interface in the water-gas shift reaction via a first principles microkinetic study. ACS Catalysis, 8(12), 11633-11647. https://doi.org/10.1021/acscatal.8b02596
JYU authors or editors
Publication details
All authors or editors: Kauppinen, Minttu; Melander, Marko; Bazhenov, Andrey; Honkala, Karoliina
Journal or series: ACS Catalysis
ISSN: 2155-5435
eISSN: 2155-5435
Publication year: 2018
Volume: 8
Issue number: 12
Pages range: 11633-11647
Publisher: American Chemical Society
Publication country: United States
Publication language: English
DOI: https://doi.org/10.1021/acscatal.8b02596
Publication open access: Not open
Publication channel open access:
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/60267
Abstract
The industrially important water–gas-shift (WGS) reaction is a complex network of competing elementary reactions in which the catalyst is a multicomponent system consisting of distinct domains. Herein, we have combined density functional theory calculations with microkinetic modeling to explore the active phase, kinetics, and reaction mechanism of the WGS over the Rh–ZrO2 interface. We have explicitly considered the support and metal and their interface and find that the Rh–ZrO2 interface is far more active toward WGS than Rh(111) facets, which are susceptible to CO poisoning. CO2 forming on the zirconia support rapidly transforms into formate. These findings demonstrate the central role of the interface in the water–gas-shift reaction and the importance of modeling both the support and the metal in bifunctional systems.
Keywords: gases; chemical reactions; catalysis; interfaces (surfaces); interfacial phenomena; density functional theory
Free keywords: water-gas shift; heterogeneous catalysis; microkinetics; metal-support interface
Contributing organizations
Related projects
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Ministry reporting: Yes
VIRTA submission year: 2018
JUFO rating: 1
