Extending the mean-field microkinetics for an accurate and efficient modeling of complex heterogeneous catalyst surfaces

This is the dataset for the following publication: Yaqing Wang, Tonghao Shen, Yuqi Yang, Xin Xu, "Extending the mean-field microkinetics for an accurate and efficient modeling of complex heterogeneous catalyst surfaces" It contains the following files: - POSCAR files for all DFT calculations.本数据集对应下述发表成果： 王雅清、沈同浩、杨雨琪、徐鑫，《拓展平均场微观动力学方法以实现复杂多相催化剂表面的精准高效建模》 本数据集包含以下文件： - 所有密度泛函理论（Density Functional Theory，DFT）计算所使用的POSCAR文件。