Data for: A Computational Study of the Properties of Pd, Cu and Zn Surfaces

The dataset presented is associated with a computational investigation of the surface properties of Pd, Cu, and Zn metals, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain materials properties that are subsequently analysed.

The dataset herein contains:

a) parameterisation of numerical settings for computation

b) the absolute energy used to determine relative energy differences

Research results based upon these data are published at https://doi.org/10.1039/D1CP01602D