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

Mario Mäkinen, Kari Laasonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

7 Citations (Scopus)
159 Downloads (Pure)

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 languageEnglish
Article number122305
Number of pages8
JournalSurface Science
Volume734
Early online date28 Apr 2023
DOIs
Publication statusPublished - Aug 2023
MoE publication typeA1 Journal article-refereed

Keywords

  • Adsorption
  • DFT
  • Metal
  • Oxygen
  • Surface
  • Water

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