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.
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).
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.
Text
pccp2017
- Accepted Manuscript
More information
Accepted/In Press date: 23 August 2017
e-pub ahead of print date: 23 August 2017
Identifiers
Local EPrints ID: 413619
URI: http://eprints.soton.ac.uk/id/eprint/413619
ISSN: 1463-9076
PURE UUID: 6365c459-d983-4157-b8a1-deb6d16a51da
Catalogue record
Date deposited: 30 Aug 2017 16:31
Last modified: 16 Mar 2024 05:41
Export record
Altmetrics
Contributors
Author:
Arunabhiram Chutia
Author:
Emma Gibson
Author:
Matthew R. Farrow
Author:
David O. Scanlon
Author:
Nikolaos Dimitratos
Author:
David Willock
Author:
Richard Catlow
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
