Title: Carbon dioxide reduction on strontium titanate perovskites - data

Citation
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

Description

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

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