Teitl: 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

Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Fformat y data: .cif
Meddalwedd ofynnol: Any common structural viewer such as Materials Studio.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 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

Prosiectau Cysylltiedig
The UK catalysis Hub (01.06.2013 - 30.11.2019)

Diweddarwyd y tro diwethaf ar 2019-20-11 am 14:28