Replication Data for: Single atom iron promotes CS hydrogenation on interstellar grain analogues

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 sequential CS hydrogenation by H₂ on a single Fe⁰ site supported on amorphous silica, investigated using periodic density functional theory, climbing-image nudged elastic band calculations, vibrational analysis, binding-energy calculations, and kinetic modelling. The study shows that CS binds strongly to the supported Fe centre, that the Fe–silica interface assists H₂ activation, and that hydrogenation to surface-bound H₂CS is kinetically accessible at low temperature, whereas further hydrogenation toward CH₃SH is strongly hindered by a much higher barrier. The supplementary calculations include relative energies for intermediates and transition states, together with Arrhenius plots for the elementary reaction steps. These files are provided to enable transparency, reproducibility, and reuse of the computational results reported in the associated article and supplementary information.