Data for Microkinetic modeling of the transient CO2 methanation with DFT-based uncertainties in a Berty reactor

Dataset and scripts for the manuscript "Microkinetic modeling of the transient CO2 methanation with DFT-based uncertainties in a Berty reactor", which has been submitted for review. The file contains all the raw data and the evaluation of the experiments. Additionally, all scripts for the microkinetic model are provided to perform transient simulations with all 5000 methanation mechanisms investigated in the manuscript.本数据集与配套脚本对应已投稿待审的研究稿件《基于密度泛函理论（DFT）不确定性的伯蒂反应器内瞬态二氧化碳甲烷化微观动力学建模》。该文件涵盖全部实验原始数据与实验评估结果。此外，数据集还提供了所有微观动力学模型脚本，可用于开展稿件中研究的全部5000种甲烷化反应机理的瞬态模拟。