Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study - data

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