Unraveling the surface structural evolution and single-atom doping effect in CO2-assisted ethane dehydrogenation over TiO2-based catalysts: DFT and kMC simulation dataset

It contains first-principles raw data derived from density functional theory (DFT) calculations and kinetic Monte Carlo (kMC) simulations. The data cover optimized structural models (in VASP format) of pristine TiO2 and 15 single-atom metal-doped (V, Cr, Mn, Fe, Co, Ni, Cu, Y, Nb, Ru, Rh, Pd, Ta, Ir, Pt) TiO2 catalysts, electronic structure analysis data (Bader charges), activation free energies and reaction free energies for each elementary step in the complete CO2-assisted oxidative dehydrogenation of ethane (CO2-ODHE) reaction network, as well as catalytic performance metrics (turnover frequencies for ethylene formation, selectivities) and reaction event frequency analyses under various operating conditions (temperatures ranging from 673 to 1073 K, C2H6/CO2 feed ratios from 1:4 to 4:1).