Embedded atom method potential for hydrogen on palladium surfaces
Embedded atom method potential for hydrogen on palladium surfaces
复制标题
DOI：
10.1007/s00894-020-04588-x
复制
发表时间：
2020-11-09
影响因子：
2.2
通讯作者：
Henkelman, Graeme
中科院分区：
文献类型：
--
作者：
Ciufo, Ryan A.;Henkelman, Graeme
氢在钯表面扩散的可转移原子间势的发展对于进行分子模拟具有重要价值。这些分子模拟反过来可以更好地理解原子尺度上的钯-氢相互作用。在这里，我们在之前的工作基础上开发了一种分析钯-氢嵌入原子方法 (EAM) 电势，以更好地描述钯表面上氢的势能表面。该 EAM 电势再现了 Pd(111) 和 Pd(110) 表面上氢的密度泛函理论计算的最小值和过渡态。此外，通过模拟 Pd(111) 上吸附的氢的长时间尺度动力学测试了这种潜力。我们的模拟显示了大约的障碍。 0.49 eV 氢扩散到 Pd(111) 块体中，这与实验结果一致。
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.