Research data set of acetic acid chemical looping gasification performance based on NiFe2O4 oxygen carrier

This dataset corresponds to the paper "Study on the Chemical Chain Gasification Performance of Acetic Acid Based on NiFe ₂ O ₄ Oxygen Carrier", which conducts multi-scale research on the chemical chain gasification of biomass tar model compound acetic acid, integrating experimental testing, DFT theoretical calculations, and ReaxFF-MD molecular dynamics simulation data. The experimental part includes the full set of characterization data of NiFe ₂ O ₄ spinel oxygen carrier prepared by the sol ‑ gel method: XRD phase diagram, XPS full spectrum and peak separation data, BET specific surface area and pore structure parameters, FTIR spectrum, H ₂ ‑ TPR temperature programmed reduction curve, and SEM image of oxygen carrier before and after reaction; The experimental data of fixed bed reactor covers the original test data of the proportion of H ₂, CO, CO ₂, and CH ₄ gas phase product components under different temperatures of 200-400 ℃ and different ratios of acetic acid to oxygen carrier materials, as well as the gas chromatography GC test results.

Error bars were introduced in the testing of the proportion of gas product components, and the error was mainly affected by the accuracy of the testing instrument. The theoretical calculation section includes thermodynamic kinetic parameters such as enthalpy change, energy barrier, Gibbs free energy, etc. obtained from DFT calculations for 20 acetic acid cracking reaction pathways, ReaxFF-MD molecular dynamics simulation data, and simulated output results of acetic acid gasification in the temperature range of 400-2400 K. The dataset can support the analysis of the gasification reaction mechanism of acetic acid under the action of NiFe ₂ O ₄ oxygen carrier, revealing the transition law from low-temperature kinetic control to high-temperature thermodynamic equilibrium,