Research paper
Computational MultiscaleHydrogen Transport Between Layers of Transition Metal-Dichalcogenides
Ismail Eren, Yun An, Agnieszka B. Kuc
Copyright © 2026 Matter42. All rights reserved.
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.314angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.302angstrom | — | |||
| Xrd Lattice Constant C | c | 13.224angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.44angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.296angstrom | — | |||
| Xrd Lattice Constant C | c | 13.236angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.329angstrom | — | |||
| Xrd Lattice Constant C | c | 12.13angstrom | — | |||
| Xrd Lattice Constant A | a = b | 4.068angstrom | — | |||
| Xrd Lattice Constant C | c | 17.01angstrom | — | |||
| Interlayer Distance | dI | 3.03angstrom | — | |||
| Interlayer Distance | dI | 3.262angstrom | — | |||
| Interlayer Distance | dI | 3.083angstrom | — | |||
| Interlayer Distance | dI | 3.251angstrom | — | |||
| Interlayer Distance | dI | 2.918angstrom | — | |||
| Interlayer Distance | dI | 3.143angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−M | 2.538angstrom | — | |||
| Bond Length | dX−M | 2.409angstrom | — | |||
| Bond Length | dX−M | 2.54angstrom | — | |||
| Bond Length | dX−M | 2.483angstrom | — | |||
| Bond Length | dX−M | 2.674angstrom | — | |||
| Bond Length | dX−X | 3.131angstrom | — | |||
| Bond Length | dX−X | 3.35angstrom | — | |||
| Bond Length | dX−X | 3.139angstrom | — | |||
| Bond Length | dX−X | 3.369angstrom | — | |||
| Bond Length | dX−X | 3.14angstrom | — | |||
| Bond Length | dX−X | 5.359angstrom | — | |||
| Bond Length | dX−H | 1.433angstrom | — | |||
| Bond Length | dX−H | 1.574angstrom | — | |||
| Bond Length | dX−H | 1.432angstrom | — | |||
| Bond Length | dX−H | 1.663angstrom | — | |||
| Bond Length | dX−H | 1.367angstrom | — | |||
| Bond Length | dX−H | 1.493angstrom | — | |||
| Free Energy Barrier | ∆F | 115meV | — | |||
| Free Energy Barrier | ∆F | 45meV | — | |||
| Free Energy Barrier | ∆F | 127meV | — | |||
| Free Energy Barrier | ∆F | 68meV | — | |||
| Free Energy Barrier | ∆F | 145meV | — | |||
| Free Energy Barrier | ∆F | 320meV | — | |||
| Self Diffusion Coefficient | D | 0.27cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 4.15cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.18cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 1.7cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.09cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.11cm2 s−1 ×10⁻³ | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 12.311angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.166angstrom | — | |||
| Xrd Lattice Constant C | c | 12.191angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 18.194angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−X | 3.127angstrom | — | |||
| Bond Length | dX−X | 3.13angstrom | — | |||
| Bond Length | dX−X | 3.125angstrom | — | |||
| Interlayer Distance | dI | 3.025angstrom | — | |||
| Interlayer Distance | dI | 2.967angstrom | — | |||
| Interlayer Distance | dI | 2.942angstrom | — | |||
| Bond Length | dX−H | 1.459angstrom | — | |||
| Bond Length | dX−H | 1.462angstrom | — | |||
| Bond Length | dX−H | 1.46angstrom | — | |||
| Free Energy Barrier | ∆F | 80meV | — | |||
| Free Energy Barrier | ∆F | 50meV | — | |||
| Free Energy Barrier | ∆F | 61meV | — | |||
| Self Diffusion Coefficient | D | 1.06cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 3.3cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 2.13cm2 s−1 ×10⁻³ | — | |||
| Phonon Frequency | shear mode | 32.85cm⁻¹ | — | |||
| Phonon Frequency | shear mode | 31.85cm⁻¹ | — |
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.314angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.302angstrom | — | |||
| Xrd Lattice Constant C | c | 13.224angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.44angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.296angstrom | — | |||
| Xrd Lattice Constant C | c | 13.236angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.329angstrom | — | |||
| Xrd Lattice Constant C | c | 12.13angstrom | — | |||
| Xrd Lattice Constant A | a = b | 4.068angstrom | — | |||
| Xrd Lattice Constant C | c | 17.01angstrom | — | |||
| Interlayer Distance | dI | 3.03angstrom | — | |||
| Interlayer Distance | dI | 3.262angstrom | — | |||
| Interlayer Distance | dI | 3.083angstrom | — | |||
| Interlayer Distance | dI | 3.251angstrom | — | |||
| Interlayer Distance | dI | 2.918angstrom | — | |||
| Interlayer Distance | dI | 3.143angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−M | 2.538angstrom | — | |||
| Bond Length | dX−M | 2.409angstrom | — | |||
| Bond Length | dX−M | 2.54angstrom | — | |||
| Bond Length | dX−M | 2.483angstrom | — | |||
| Bond Length | dX−M | 2.674angstrom | — | |||
| Bond Length | dX−X | 3.131angstrom | — | |||
| Bond Length | dX−X | 3.35angstrom | — | |||
| Bond Length | dX−X | 3.139angstrom | — | |||
| Bond Length | dX−X | 3.369angstrom | — | |||
| Bond Length | dX−X | 3.14angstrom | — | |||
| Bond Length | dX−X | 5.359angstrom | — | |||
| Bond Length | dX−H | 1.433angstrom | — | |||
| Bond Length | dX−H | 1.574angstrom | — | |||
| Bond Length | dX−H | 1.432angstrom | — | |||
| Bond Length | dX−H | 1.663angstrom | — | |||
| Bond Length | dX−H | 1.367angstrom | — | |||
| Bond Length | dX−H | 1.493angstrom | — | |||
| Free Energy Barrier | ∆F | 115meV | — | |||
| Free Energy Barrier | ∆F | 45meV | — | |||
| Free Energy Barrier | ∆F | 127meV | — | |||
| Free Energy Barrier | ∆F | 68meV | — | |||
| Free Energy Barrier | ∆F | 145meV | — | |||
| Free Energy Barrier | ∆F | 320meV | — | |||
| Self Diffusion Coefficient | D | 0.27cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 4.15cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.18cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 1.7cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.09cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.11cm2 s−1 ×10⁻³ | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 12.311angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.166angstrom | — | |||
| Xrd Lattice Constant C | c | 12.191angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 18.194angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−X | 3.127angstrom | — | |||
| Bond Length | dX−X | 3.13angstrom | — | |||
| Bond Length | dX−X | 3.125angstrom | — | |||
| Interlayer Distance | dI | 3.025angstrom | — | |||
| Interlayer Distance | dI | 2.967angstrom | — | |||
| Interlayer Distance | dI | 2.942angstrom | — | |||
| Bond Length | dX−H | 1.459angstrom | — | |||
| Bond Length | dX−H | 1.462angstrom | — | |||
| Bond Length | dX−H | 1.46angstrom | — | |||
| Free Energy Barrier | ∆F | 80meV | — | |||
| Free Energy Barrier | ∆F | 50meV | — | |||
| Free Energy Barrier | ∆F | 61meV | — | |||
| Self Diffusion Coefficient | D | 1.06cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 3.3cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 2.13cm2 s−1 ×10⁻³ | — | |||
| Phonon Frequency | shear mode | 32.85cm⁻¹ | — | |||
| Phonon Frequency | shear mode | 31.85cm⁻¹ | — |
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.314angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.302angstrom | — | |||
| Xrd Lattice Constant C | c | 13.224angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.44angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.296angstrom | — | |||
| Xrd Lattice Constant C | c | 13.236angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.329angstrom | — | |||
| Xrd Lattice Constant C | c | 12.13angstrom | — | |||
| Xrd Lattice Constant A | a = b | 4.068angstrom | — | |||
| Xrd Lattice Constant C | c | 17.01angstrom | — | |||
| Interlayer Distance | dI | 3.03angstrom | — | |||
| Interlayer Distance | dI | 3.262angstrom | — | |||
| Interlayer Distance | dI | 3.083angstrom | — | |||
| Interlayer Distance | dI | 3.251angstrom | — | |||
| Interlayer Distance | dI | 2.918angstrom | — | |||
| Interlayer Distance | dI | 3.143angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−M | 2.538angstrom | — | |||
| Bond Length | dX−M | 2.409angstrom | — | |||
| Bond Length | dX−M | 2.54angstrom | — | |||
| Bond Length | dX−M | 2.483angstrom | — | |||
| Bond Length | dX−M | 2.674angstrom | — | |||
| Bond Length | dX−X | 3.131angstrom | — | |||
| Bond Length | dX−X | 3.35angstrom | — | |||
| Bond Length | dX−X | 3.139angstrom | — | |||
| Bond Length | dX−X | 3.369angstrom | — | |||
| Bond Length | dX−X | 3.14angstrom | — | |||
| Bond Length | dX−X | 5.359angstrom | — | |||
| Bond Length | dX−H | 1.433angstrom | — | |||
| Bond Length | dX−H | 1.574angstrom | — | |||
| Bond Length | dX−H | 1.432angstrom | — | |||
| Bond Length | dX−H | 1.663angstrom | — | |||
| Bond Length | dX−H | 1.367angstrom | — | |||
| Bond Length | dX−H | 1.493angstrom | — | |||
| Free Energy Barrier | ∆F | 115meV | — | |||
| Free Energy Barrier | ∆F | 45meV | — | |||
| Free Energy Barrier | ∆F | 127meV | — | |||
| Free Energy Barrier | ∆F | 68meV | — | |||
| Free Energy Barrier | ∆F | 145meV | — | |||
| Free Energy Barrier | ∆F | 320meV | — | |||
| Self Diffusion Coefficient | D | 0.27cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 4.15cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.18cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 1.7cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.09cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.11cm2 s−1 ×10⁻³ | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 12.311angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.166angstrom | — | |||
| Xrd Lattice Constant C | c | 12.191angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 18.194angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−X | 3.127angstrom | — | |||
| Bond Length | dX−X | 3.13angstrom | — | |||
| Bond Length | dX−X | 3.125angstrom | — | |||
| Interlayer Distance | dI | 3.025angstrom | — | |||
| Interlayer Distance | dI | 2.967angstrom | — | |||
| Interlayer Distance | dI | 2.942angstrom | — | |||
| Bond Length | dX−H | 1.459angstrom | — | |||
| Bond Length | dX−H | 1.462angstrom | — | |||
| Bond Length | dX−H | 1.46angstrom | — | |||
| Free Energy Barrier | ∆F | 80meV | — | |||
| Free Energy Barrier | ∆F | 50meV | — | |||
| Free Energy Barrier | ∆F | 61meV | — | |||
| Self Diffusion Coefficient | D | 1.06cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 3.3cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 2.13cm2 s−1 ×10⁻³ | — | |||
| Phonon Frequency | shear mode | 32.85cm⁻¹ | — | |||
| Phonon Frequency | shear mode | 31.85cm⁻¹ | — |
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.314angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.302angstrom | — | |||
| Xrd Lattice Constant C | c | 13.224angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.164angstrom | — | |||
| Xrd Lattice Constant C | c | 12.44angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.296angstrom | — | |||
| Xrd Lattice Constant C | c | 13.236angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.329angstrom | — | |||
| Xrd Lattice Constant C | c | 12.13angstrom | — | |||
| Xrd Lattice Constant A | a = b | 4.068angstrom | — | |||
| Xrd Lattice Constant C | c | 17.01angstrom | — | |||
| Interlayer Distance | dI | 3.03angstrom | — | |||
| Interlayer Distance | dI | 3.262angstrom | — | |||
| Interlayer Distance | dI | 3.083angstrom | — | |||
| Interlayer Distance | dI | 3.251angstrom | — | |||
| Interlayer Distance | dI | 2.918angstrom | — | |||
| Interlayer Distance | dI | 3.143angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−M | 2.538angstrom | — | |||
| Bond Length | dX−M | 2.409angstrom | — | |||
| Bond Length | dX−M | 2.54angstrom | — | |||
| Bond Length | dX−M | 2.483angstrom | — | |||
| Bond Length | dX−M | 2.674angstrom | — | |||
| Bond Length | dX−X | 3.131angstrom | — | |||
| Bond Length | dX−X | 3.35angstrom | — | |||
| Bond Length | dX−X | 3.139angstrom | — | |||
| Bond Length | dX−X | 3.369angstrom | — | |||
| Bond Length | dX−X | 3.14angstrom | — | |||
| Bond Length | dX−X | 5.359angstrom | — | |||
| Bond Length | dX−H | 1.433angstrom | — | |||
| Bond Length | dX−H | 1.574angstrom | — | |||
| Bond Length | dX−H | 1.432angstrom | — | |||
| Bond Length | dX−H | 1.663angstrom | — | |||
| Bond Length | dX−H | 1.367angstrom | — | |||
| Bond Length | dX−H | 1.493angstrom | — | |||
| Free Energy Barrier | ∆F | 115meV | — | |||
| Free Energy Barrier | ∆F | 45meV | — | |||
| Free Energy Barrier | ∆F | 127meV | — | |||
| Free Energy Barrier | ∆F | 68meV | — | |||
| Free Energy Barrier | ∆F | 145meV | — | |||
| Free Energy Barrier | ∆F | 320meV | — | |||
| Self Diffusion Coefficient | D | 0.27cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 4.15cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.18cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 1.7cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.09cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 0.11cm2 s−1 ×10⁻³ | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 12.311angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.166angstrom | — | |||
| Xrd Lattice Constant C | c | 12.191angstrom | — | |||
| Xrd Lattice Constant A | a = b | 3.167angstrom | — | |||
| Xrd Lattice Constant C | c | 18.194angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.406angstrom | — | |||
| Bond Length | dX−M | 2.405angstrom | — | |||
| Bond Length | dX−X | 3.127angstrom | — | |||
| Bond Length | dX−X | 3.13angstrom | — | |||
| Bond Length | dX−X | 3.125angstrom | — | |||
| Interlayer Distance | dI | 3.025angstrom | — | |||
| Interlayer Distance | dI | 2.967angstrom | — | |||
| Interlayer Distance | dI | 2.942angstrom | — | |||
| Bond Length | dX−H | 1.459angstrom | — | |||
| Bond Length | dX−H | 1.462angstrom | — | |||
| Bond Length | dX−H | 1.46angstrom | — | |||
| Free Energy Barrier | ∆F | 80meV | — | |||
| Free Energy Barrier | ∆F | 50meV | — | |||
| Free Energy Barrier | ∆F | 61meV | — | |||
| Self Diffusion Coefficient | D | 1.06cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 3.3cm2 s−1 ×10⁻³ | — | |||
| Self Diffusion Coefficient | D | 2.13cm2 s−1 ×10⁻³ | — | |||
| Phonon Frequency | shear mode | 32.85cm⁻¹ | — | |||
| Phonon Frequency | shear mode | 31.85cm⁻¹ | — |