Embedded atom method potential for hydrogen on palladium surfaces.

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