Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces

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Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2023-08
Major/Subject
Mcode
Degree programme
Language
en
Pages
8
Series
Surface Science, Volume 734
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.
Description
Funding Information: This work was supported by Business Finland through project Molecular Modelling in Industrial Research and Development (MM-IRD). The authors wish to acknowledge CSC – IT Center for Science, Finland, for computational resources. Publisher Copyright: © 2023 The Author(s)
Keywords
Adsorption, DFT, Metal, Oxygen, Surface, Water
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Citation
Mäkinen , M & Laasonen , K 2023 , ' Density functional theory study of trends in water dissociation on oxygen-preadsorbed and pure transition metal surfaces ' , Surface Science , vol. 734 , 122305 . https://doi.org/10.1016/j.susc.2023.122305