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

Dyfyniad
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

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

DOI URL: http://doi.org/10.17035/d.2017.0040809826

Related URL: http://www.cardiff.ac.uk/people/view/38536-willock-david

Disgrifiad

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