Title: Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: A DFT study [Dataset]

Citation
Quesne M, Roldan A, de Leeuw NH, et al. (2019). Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: A DFT study [Dataset]. Cardiff University. http://doi.org/10.17035/d.2019.0070602444


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

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2019
Data format: .xlsx
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2019.0070602444

Description

The catalytic activity 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 activity each surface has to be examined separately. Data for four low Miller index surfaces of TiC, VC, NbC & ZrC is stored in one .xlsx file. The first four sheets give total and relative SCF energies (eV) for CO2 activation by the four low index surfaces of each carbide, physically and chemically adsorbed species are connected by a single fully optimised transition state species (where present). Sheet 5 contains the workfunction (as related to both the fermi level and vacuum energy) of each free and CO2 bound surface studied, with the corresponding bader charge analysis being given in sheet 6. The next four sheets give total and relative SCF energies (eV) for H2O activation by the four low index surfaces of each carbide, physically and chemically adsorbed species are again connected by a single transition state species. Sheet 11 contains the workfunction of each H2O bound surface studied, with the corresponding bader charge analysis being given in sheet 12. Sheet 13 demonstrates the lack of correlation between adsorption energies and OH bond lengths in the bound water molecules, whilst the final two sheets show total and relative SCF energies (eV) for the different coordination of both adsorbents on each surface studied.

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 DOI: 10.1039/C9CP00924H


Keywords

CO2 utilisation, Computational Chemistry, Density functional calculations

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Last updated on 2020-12-02 at 13:09