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The adsorption of Cu on the CeO2(110) surface

The adsorption of Cu on the CeO2(110) surface
The adsorption of Cu on the CeO2(110) surface
We report a detailed density functional theory (DFT) study in conjunction with X-ray absorption fine structure (XAFS) experiments on the geometrical and local electronic properties of Cu adatoms and Cu(II) ions in presence of water molecules and of CuO nanoclusters on the CeO2(110) surface. Our study of (CuO)n(=1, 2 & 4) clusters on CeO2(110) shows that based on the Cu–O environment, the geometrical properties of these clusters may vary and their presence may lead to relatively higher localization of charges on the exposed surfaces. We find that in presence of an optimum concentration of water molecules, Cu has a square pyramidal geometry, which agrees well with our experimental findings; we also find that Cu(II) facilitates water adsorption on the CeO2(110) surface. We further show that at a critical concentration of water molecules is required for the hydrolysis of water on Cu(OH)2/CeO2(110) and on pristine CeO2(110) surfaces.
1463-9076
Chutia, Arunabhiram
fe207bfe-0a7e-4369-8e62-bfa575399f83
Gibson, Emma
f646c967-fe31-4497-b65f-2f29a888ffd3
Farrow, Matthew R.
127f0b6e-22b0-43f4-a537-0ae1609da687
Wells, Peter P.
bc4fdc2d-a490-41bf-86cc-400edecf2266
Scanlon, David O.
23dbcc36-0b42-40dc-a3af-64c8bad7beb3
Dimitratos, Nikolaos
a4385576-4a05-478b-8389-460bfb43412b
Willock, David
65a2e11b-59f5-47f6-ba11-dd047a3eb706
Catlow, Richard
e4e1d230-c8e2-4cbd-8c22-42ed039bf535
Chutia, Arunabhiram
fe207bfe-0a7e-4369-8e62-bfa575399f83
Gibson, Emma
f646c967-fe31-4497-b65f-2f29a888ffd3
Farrow, Matthew R.
127f0b6e-22b0-43f4-a537-0ae1609da687
Wells, Peter P.
bc4fdc2d-a490-41bf-86cc-400edecf2266
Scanlon, David O.
23dbcc36-0b42-40dc-a3af-64c8bad7beb3
Dimitratos, Nikolaos
a4385576-4a05-478b-8389-460bfb43412b
Willock, David
65a2e11b-59f5-47f6-ba11-dd047a3eb706
Catlow, Richard
e4e1d230-c8e2-4cbd-8c22-42ed039bf535

Chutia, Arunabhiram, Gibson, Emma, Farrow, Matthew R., Wells, Peter P., Scanlon, David O., Dimitratos, Nikolaos, Willock, David and Catlow, Richard (2017) The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics. (doi:10.1039/C7CP04144F).

Record type: Article

Abstract

We report a detailed density functional theory (DFT) study in conjunction with X-ray absorption fine structure (XAFS) experiments on the geometrical and local electronic properties of Cu adatoms and Cu(II) ions in presence of water molecules and of CuO nanoclusters on the CeO2(110) surface. Our study of (CuO)n(=1, 2 & 4) clusters on CeO2(110) shows that based on the Cu–O environment, the geometrical properties of these clusters may vary and their presence may lead to relatively higher localization of charges on the exposed surfaces. We find that in presence of an optimum concentration of water molecules, Cu has a square pyramidal geometry, which agrees well with our experimental findings; we also find that Cu(II) facilitates water adsorption on the CeO2(110) surface. We further show that at a critical concentration of water molecules is required for the hydrolysis of water on Cu(OH)2/CeO2(110) and on pristine CeO2(110) surfaces.

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pccp2017 - Accepted Manuscript
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Accepted/In Press date: 23 August 2017
e-pub ahead of print date: 23 August 2017

Identifiers

Local EPrints ID: 413619
URI: https://eprints.soton.ac.uk/id/eprint/413619
ISSN: 1463-9076
PURE UUID: 6365c459-d983-4157-b8a1-deb6d16a51da
ORCID for Peter P. Wells: ORCID iD orcid.org/0000-0002-0859-9172

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Date deposited: 30 Aug 2017 16:31
Last modified: 15 Aug 2019 04:39

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