Oxidative dehydrogenation of alcohols on gold: An experimental and computational study on the role of water and the alcohol chain length

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