Effect of SO2 and SO3 Exposure to Cu-CHA on Surface Nitrate and N2O Formation for NH3−SCR

This is the dataset for the computational calculations in the following publication:ACS Eng. Au 2024, 4, 4, 405–421The zip file contains the final structures in Figure 1 and 2 as cif files本数据集对应下述发表论文中的计算研究工作：发表于《ACS Engineering Au》2024年第4卷第4期，页码范围为405–421。该压缩包包含图1与图2中的最终结构，文件格式为晶体学信息文件（CIF，Crystallographic Information File）。