How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study - data

The bulk and surface properties of early transition metal silicon carbides as well as their activity towards the reduction of CO2 is examined in this first principles DFT study. Data for basal (0001) planes of Ti4C3Si, V4C3Si, Nb4C3Si & Zr4C3Si is stored in one .xlsx file. The first sheet gives formation energies for each silicon carbide as related to the parent monocarbide material. Sheet 2 gives the density of states for each material. Sheet 3 details the surface energies for each possible facet in the basal (0001) plane. Sheet 4 contains a breakdown of all energies associates with monolayer formation on the metal terminated (0001) facet. Sheets 5-7 give adsorption energies of : CO2, H2O and H, respectively.  Sheet 8 contains the workfunction of each system 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: https://doi.org/10.1039/D1FD00004G