Title: Data for: A computational study of direct CO2 hydrogenation to methanol on Pd surfaces
Citation
Kowalec I, Kabalan L, Catlow CRA, et al. (2022). Data for: A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Cardiff University. https://doi.org/10.17035/d.2022.0164034480
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2022.0164034480 will take you to the repository page for this dataset, where you will be able to download the data or find further access information, as appropriate.
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2022
Coverage start date: 01/10/2019
Coverage end date: 31/12/2021
Data format: .xlsx
Software Required: Excel or equivalent
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI : 10.17035/d.2022.0164034480
DOI URL: http://doi.org/10.17035/d.2022.0164034480
Related URL: https://doi.org/10.1039/D2CP01019D
The dataset presented is associated with a computational investigation of the hydrogenation of CO2 over Pd metal surfaces, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain chemical properties that are subsequently analysed. The dataset herein contains: computed energetics, with which free energies can be computed. Research results based upone these data are published at https://doi.org/10.1039/D2CP01019D
Description
Keywords
Carbon Dioxide Activation, Catalysis, CO2 hydrogenation, Density functional theory, Palladium
Related Projects
- New trimetallic nanoparticles as catalysts for the conversion of carbon dioxide to renewable fuels (01/10/2019 - 31/07/2024)
