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

Matthew Quesne, Nora H De Leeuw & C Richard A Catlow
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...
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