Teitl: Carbon dioxide reduction on strontium titanate perovskites - data

Dyfyniad
Terranova U, de Leeuw NH (2020). Carbon dioxide reduction on strontium titanate perovskites - data. Cardiff University. http://doi.org/10.17035/d.2019.0086887209


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
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: 2020
Fformat y data: CONTCAR
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 12
DOI: 10.17035/d.2019.0086887209

Disgrifiad

The dataset was generated during a density functional theory study of the mechanism of reaction of CO2 to CO using strontium titanate (SrTiO3) perovskites. Technologies such as photocatalysis which mimic the natural process of photosynthesis to convert the CO2 molecule into useful hydrocarbons are extremely attractive. The detailed knowledge of the reaction mechanism is crucial to help improve the SrTiO3 conversion efficiency. Data consist of a sequential set of 12 VASP CONTCAR files containing the optimised coordinates for all the intermediates and transition states along the reaction mechanism from CO2 to CO.

Research results based upon these data are published at https://doi.org/10.1039/D0TA01502D



Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-23-04 am 11:24