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Surface energy study of Platinum Using ReaxFF Potentials

Clifton Sluss
Department of Materials Science & Engineering, University of Tennessee

Platinum slabs with random noise are shown here as they return to the 110 surface state during annealing.

ReaxFF potentials have been trained by DFT simulations to reproduce surface energies for Pt surfaces1. Shown here are two slabs of platinum with exposed (100) surface separated by 120 angstroms. One slab has had hydrogen added to gaps between surface atoms. While some single layer diffusion occurs, with this configuration hydrogen does not have much effect on the overall platinum structure. Use right click zoom tools and rotate to observe molecular hydrogen that has escaped the surface.

Interactive Structures


Ludwig, J., et al. (2006). "Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field."J. Phys. Chem. B

posted: March 2018.
updated: March 2018.