2026-10-14T08:10:54Z https://www.scidb.cn/oai

10.57760/sciencedb.cjcatal.00036 2026-07-29T08:59:06Z

2026-07-29 Unraveling the surface structural evolution and single-atom doping effect in CO2-assisted ethane dehydrogenation over TiO2-based catalysts: DFT and kMC simulation dataset doi:10.57760/sciencedb.cjcatal.00036 en This dataset comprises the supplementary computational data for the paper "Unraveling the surface structural evolution and single-atom doping effect in CO2-assisted ethane dehydrogenation over TiO2-based catalysts". 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). TiO2 catalyst ; CO2-assisted ethane dehydrogenation ; Density functional theory ; Kinetic Monte Carlo simulations Ma Kexin Zhang Riguang RESTRICTED dataset Science Data Bank