Replication Data for: Single atom iron promotes CS hydrogenation on interstel...

This dataset contains the computational files supporting the study Single atom iron catalyses CS hydrogenation on amorphous silica. The data document the reaction mechanism for...本数据集包含支撑下述研究的计算文件：单原子铁催化无定形二氧化硅表面的CS加氢反应。本数据集记录了该反应的反应机理相关内容……