Title: Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study - data
Citation
Silveri F, Quesne M (2022). Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study - data. Cardiff University. https://doi.org/10.17035/d.2022.0162515110
Access Rights: Creative Commons Attribution 4.0 International
Access Method: https://doi.org/10.17035/d.2022.0162515110 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
Data format: .xlsx
Estimated total storage size of dataset: Less than 100 megabytes
DOI : 10.17035/d.2022.0162515110
DOI URL: http://doi.org/10.17035/d.2022.0162515110
The catalytic activity and product selectivity of transition metal carbide towards the reduction of CO2 is very dependent on both the parent metal and the facet chosen, therefore, to model such processes each surface has to be examined separately. Data for three low Miller index surfaces of TiC, & ZrC is stored in one .xlsx file. The first two sheets give total and relative SCF energies (eV) for CO2 conversion to: CO, formate and surface adsorbed carboxyl, ontop of low index facets of TiC and ZrC respectively. The final sheet shows the same data for the additional reduction steps to: formic acid, formaldehyde and methane. Data has been generated through the density functional theory as implemented in the VASP code, and therefore all information is in the form as provided by the software. Research results based upon these data are published at https://doi.org/10.1021/acs.jpcc.1c10180
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