Data for Structure-Dependent Microkinetic Modeling of the CO2 Desorption with Surface Diffusion
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Data for the manuscript "Structure-Dependent Microkinetic Modeling of the CO2 Desorption with Surface Diffusion". The data set contains all the raw DFT data, the derived microkinetic model for the CO2 desorption from a multifaceted Ni crystal, the generated 40000 mechanisms from the BEEF ensemble, all results and scripts for the evaluation of the results.
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Zenodo创建时间：
2025-04-30
