A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

18 June 2021, Version 3
This content is a preprint and has not undergone peer review at the time of posting.


We report a detailed Density Functional Theory (DFT) based investigation of the structure and stability of bulk and surface structures for the Group 10-12 elements Pd, Cu and Zn, considering the effect of the choice of exchange-correlation density functionals and computation parameters. For the initial bulk structures, the lattice parameter and cohesive energy are calculated, which are then augmented by calculation of surface energies and work functions for the lower-index surfaces. Of the 22 density functionals considered, we highlight the mBEEF density functional as providing the best overall agreement with experimental data. The optimal density functional choice is applied to the study of higher index surfaces for the three metals, and Wulff constructions performed for nanoparticles with a radius of 11nm, commensurate with nanoparticle sizes commonly employed in catalytic chemistry.


Density functionals
Work functions
Surface energy
Wulff construction

Supplementary materials

The accompanying supporting information includes: figures of the FCC (111), (100) and (110) surfaces, and the HCP (0001) and (10-10) surfaces; graphs of Cu and Zn surface energies as a function of slab thickness; tables of the element specific deviations in lattice parameters and cohesive energy when considering each separate exchange-correlation DF, and also exchange-correlation averaged values; and surface energies and work functions for high-index facets as calculated with mBEEF. The structures from this study have been uploaded to the NOMAD repository (DOI: 10.17172/NOMAD/2021.05.21-1).


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