Mechanistic Pathways for the Dehydrogenation of Alkanes on Pt(111) and Ru(0001) Surfaces: data

The dehydrogenation of alkanes is a critical process to enable olefin upcycling in a circular economy. A suitable selective catalyst is required in order to avoid demanding reaction conditions and ensure the activation of the C–H bond rather than breaking the C–C bond, which is the weaker of the two. Herein, using periodic density functional theory, we have investigated the dehydrogenation of n-pentane (as a model compound) on Pt and Ru surface catalysts. The results show that the first dehydrogenation occurs through the dissociative adsorption of the C–H bond, resulting in pentyl and H intermediates on the metal surfaces. A successive dehydrogenation creates pentene via a hydride di-σ state, leaving the abstracted hydrogen atoms on the metal surfaces.

In the data set, we provide the energy values and calculated charge values on the specific atoms. In table 1, the energy values for bulk Pt and Ru, and Pt(111) and Ru(0001) surfaces are provided. In table 2, the energy values for all the components in the reaction mechanisms are provided. In Table 3, all the activation energy values are provided. In Table 4, all the electronic charge values on specific atoms are provided.     

Research results based upon these data are published at https://doi.org/10.1002/cctc.202301386