Theoretical study on water behavior on the copper surfaces

Hou, Xuejie; Qi, Lingxi; Li, Wenzuo; Zhao, Jin; Liu, Shaoli

doi:10.1007/s00894-021-04751-y

Cited by 5 publications

(2 citation statements)

References 37 publications

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“…According to our previous DFT studies, an isolated water molecule prefers to adsorb on the top positions of silver surfaces (E ads = À0.11 eV), 50 which is similar to the behavior on other metal surfaces, such as Cu (E ads = À0.16 eV). 51 However, to the best of our knowledge, except for the study of Ibach, 39 there are hardly any studies addressing the microscopic structure of water layers on Ag(100). For Ag(100), we adopted a structure similar to water on Pt(100), which has been studied previously, 52,53 as the starting point.…”

Section: Resultsmentioning

confidence: 99%

A first-principles study of water adsorbed on flat and stepped silver surfaces

Lin

Shao

Hua

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

A first-principles study of water adsorbed on flat and stepped silver surfaces

Lin

Shao

Hua

et al. 2022

Phys. Chem. Chem. Phys.

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“…However, we were unable to experimentally pinpoint which of the conceived steps (diffusion of OH(ads) to find a partner to react with, the recombination reaction itself, desorption of the H 2 O(ads) product) is the rate determining one; thus, this result should only be used as an estimate for the overall process. Based on computationally derived values for each of these, ,,, it seems plausible that desorption of H 2 O(ads), when next to an oxygen adatom, could be the elementary step with the highest activation energy.…”

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confidence: 99%

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Suchodol,

Vejayan,

Zhou

et al. 2023

J. Phys. Chem. Lett.

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The presence of chemisorbed oxygen on the Cu(111) surface is known to strongly reduce the activation barrier for water dissociation as compared to bare Cu( 111). Here, we present direct experimental evidence for the hydrogen abstraction mechanism responsible for the facile H 2 O dissociation on an O/ Cu(111) surface using reflection absorption infrared spectroscopy (RAIRS) in combination with isotopically labeled reactants. We also observe that chemisorbed hydroxyl species produced by water dissociation on the O/Cu(111) surface undergo an efficient hydrogen atom transfer from trapped water molecules, leading to the rapid replacement of the initial oxygen isotope coverage and the detection of only a single hydroxyl isotopologue on the surface, in apparent contradiction with the hydrogen abstraction mechanism. In the presence of Cu 2 O oxide islands on the O/Cu(111) surface, water dissociation occurs selectively at the edges of those islands, leading to the self-assembly of isotopically ordered structures.

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