Embedded atom method potential for hydrogen on palladium surfaces

RA Ciufo and G Henkelman, JOURNAL OF MOLECULAR MODELING, 26, 336 (2020).

DOI: 10.1007/s00894-020-04588-x

The development of transferable interatomic potentials for the diffusion of hydrogen on palladium surfaces can be of significant value for performing molecular simulations. These molecular simulations can, in turn, lead to a better understanding of palladium-hydrogen interactions at the atomic scale. Here, we have built upon previous work to develop an analytical palladium-hydrogen-embedded atom method (EAM) potential to better describe the potential energy surface for hydrogen on palladium surfaces. This EAM potential reproduces minima and transition states calculated with density functional theory for hydrogen on Pd(111) and Pd(110) surfaces. Additionally, this potential was tested by simulating the long timescale dynamics of hydrogen adsorbed on Pd(111). Our simulations show a barrier of ca. 0.49 eV for hydrogen diffusion into the bulk of Pd(111), which is consistent with experimental results.

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