Projects per year
Abstract
Oxygen and water are the most reactive gases of the ambient air. The adsorption of both molecules on transition metal surfaces have been studied extensively, but mostly separately. However, water and oxygen usually co-exist, and therefore realistic systems need to take into consideration both simultaneously. As these adsorption reactions are so common, state-of-the-art results are beneficial as they capture large trends as accurately as possible. A comprehensive study of oxygen and water co-adsorption and dissociation on Ag(111)-, Au(111)-, Pd(111)-, Pt(111)-, Rh(111)- and Ni(111)-surfaces have been performed using density functional theory. We present a very strong general trend, where dissociated oxygen systematically lowers the activation energy of water dissociation on transition metal surfaces. This makes the oxygen dissociation the rate-determining step of the water dissociation reaction. The effect is caused by the additional pathway that the dissociated oxygen enables for the dissociation of water molecule.
Original language | English |
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Article number | 122305 |
Number of pages | 8 |
Journal | Surface Science |
Volume | 734 |
Early online date | 28 Apr 2023 |
DOIs | |
Publication status | Published - Aug 2023 |
MoE publication type | A1 Journal article-refereed |
Keywords
- Adsorption
- DFT
- Metal
- Oxygen
- Surface
- Water
Fingerprint
Dive into the research topics of 'Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces'. Together they form a unique fingerprint.Projects
- 2 Finished
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Molecular Modelling in Industrial Research and Development
Karttunen, A. (Principal investigator), Conley, K. (Project Member), Mattila, N. (Project Member), Miikkulainen, V. (Project Member), Haimi, E. (Project Member), Möttönen, N. (Project Member) & Eklund, K. (Project Member)
01/01/2020 → 30/04/2022
Project: Business Finland: Strategic research openings
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MM-IRD- CATALYST
Laasonen, K. (Principal investigator), Mäkinen, M. (Project Member), Busch, M. (Project Member) & Kattelus, J. (Project Member)
01/01/2020 → 30/04/2022
Project: Business Finland: Strategic research openings
Press/Media
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Researchers at Aalto University Release New Data on Chemicals and Chemistry (Density Functional Theory Study of Trends In Water Dissociation On Oxygen-preadsorbed and Pure Transition Metal Surfaces)
07/08/2023
1 item of Media coverage
Press/Media: Media appearance