Adsorption structures and reaction pathways for the reactions discussed in the paper by Mastroianni et al. The pathway files use the ASE trajectory-format (ASE version 3.22.1). The compressed file contains the following folder structure: adsorption_configuration: Adsorption structures for the single molecules on 3x3 Au111 surface protonation: Co-adsorption structures, final protonation states and NEB-pathways for selected structures O2_dissociation: Dissociation pathways for OOH and H2O2 OH_cleavage: NEB-pathways for cleaving the O-H-bond from the alcohol beta_elimination: NEB-pathways for beta-elimination from the alcoxy-species

2023