Title: Carbon dioxide reduction on strontium titanate perovskites - data

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

Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

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: 2020

Data format: CONTCAR

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 12

DOI : 10.17035/d.2019.0086887209

DOI URL: http://doi.org/10.17035/d.2019.0086887209


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

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Last updated on 2020-23-04 at 11:24