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

Loading...
Thumbnail Image

Access rights

openAccess

URL

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

Other note

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