Table 1 Diffusion coefficient estimated using Eq. 4 for different models: single hydrogen atom/supercell at 300 K, similar at 350 K, two hydrogen atoms/supercell at 300 K and a hydrogen atom on top of a frozen Zn surface.
From: A DFT study on hydrogen diffusion across zinc surfaces at low coverage
Model | 1H/300K | 1H/350K | 2H/300K | 1H/Frozen |
|---|---|---|---|---|
\(D [10^{-8} \;{\text{m}}^2/{\text{s}}]\) | 0.75 | 1.3 | 1.2 | \(10^{-4}\) |
