Understanding Selective Hydrogenation of Phenylacetylene on PdAg Single Atom Alloy: DFT Insights on Molecule Size and Surface Ensemble Effects

This archive contains the optimized structures and the NEB-paths used in the article. The structures for all the molecules in gas phase are in ./Molecules. The adsorption structures for acetylene, phenylacetylene and diphenylacetylene and hydrogenated derivatives thereof are present in ./Acetylene, ./Phenylacetylene and ./Diphenylacetylene, respectively. Each folder contains a subfolder for Ag(111), Pd(111) and PdAg(111) surfaces. In addition, there is a folder ./Pd dimer sublayer for the adsorption structures and the reaction pathways for all the reactant molecules on Pd dimer ensemble and Pd sublayer surfaces discussed in the main article. All trajectories are in the ASE ”traj”-format.