Title: Calculated structures for "The Adsorption of Cu on the CeO2(110) surface"

Willock DJ, Chutia A (2017). Calculated structures for "The Adsorption of Cu on the CeO2(110) surface". Cardiff University. http://doi.org/10.17035/d.2017.0040809826

This data is not currently available because: Intent to publish project results
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Data format: .cif
Software Required: Any common structural viewer such as Materials Studio.
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 21
DOI: 10.17035/d.2017.0040809826


There is currently a strong drive in hetereogeneous catalysis to replace precious metals with low Earth abundance with more sustainable materials. Cu/CeO2 is a promising new material in the area of NOX reduction and as such the interaction of the Cu component with the oxide support is of fundamental instance. In the publication related to this work we use a combination of experimental XANES and EXAFS alongside DFT calculations to understand the fundamental bonding between Cu atoms and the CeO2(110) surface. In this data set the structures reported are contained as co-ordinate files in the common crystallography data base .cif format. The structures are logically organised into folders following the structure types discussed in the paper.

Research results based upon these data are published at http://doi.org/10.1039/c7cp04144f

Related Projects
The UK catalysis Hub (01/06/2013 - 30/11/2019)

Last updated on 2019-20-11 at 14:28