Title: Calculated structures for "The Adsorption of Cu on the CeO2(110) surface"
Citation
Willock DJ, Chutia A (2017). Calculated structures for "The Adsorption of Cu on the CeO2(110) surface". Cardiff University. https://doi.org/10.17035/d.2017.0040809826
This data is not currently available because: Intent to publish project results
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2017.0040809826 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
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
DOI URL: http://doi.org/10.17035/d.2017.0040809826
Related URL: http://www.cardiff.ac.uk/people/view/38536-willock-david
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
Description
Related Projects
- The UK catalysis Hub (01/06/2013 - 30/11/2019)
