Data for: A computational study of direct CO2 hydrogenation to methanol on Pd surfaces

The dataset presented is associated with a computational investigation of the hydrogenation of CO2 over Pd metal surfaces, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain chemical properties that are subsequently analysed.

The dataset herein contains:

computed energetics, with which free energies can be computed.

Research results based upone these data are published at https://doi.org/10.1039/D2CP01019D