Table 2. Adsorption Energies (ΔE) of the W Precursor with and without vdW Interactions for Different −SH Coverages on the {010} WS2 Faceta.
| reaction | −SH coverage | ΔE (eV) | ΔE (eV) including vdW | |
|---|---|---|---|---|
| 1 | WX2Y2(g) → WX2Y2(s) | 2 ML S and 0 ML H | –0.74 | –0.54 |
| 2 | WX2Y2(g) → WX2Y2(s) | 2 ML S and 0.5 ML H | –0.48 | –0.80 |
| 3 | WX2Y2(g) + S(s) → WX2Y2(s) + S(s) | 2 ML S and 1.0 ML H | –0.32 | –0.59 |
| 4 | WX2Y2(g) + S(s) → WX2Y2(s) + S(s) | 2 ML S and 1.5 ML H | –0.07 | –0.29 |
| 5 | WX2Y2(g) + SH(s) → WHX2Y2(s) + S(s) | 2 ML S and 2 ML H | 0.37 | –1.05 |
| 6 | WX2Y2(g) + SH(s) → WHX2Y2(s) + S(s) | 2 ML S and 1.0 ML H | –0.28 | –1.95 |
| 7 | WX2Y2(g) + SH(s) → WHX2Y2(s) + S(s) | 2 ML S and 1.5 ML H | 0.03 | –1.47 |
| 8 | WX2Y2(g) → WX2Y2b | 1.75 ML S and 1.5 ML H | 0.21 | –0.72 |
| 9 | WX2Y2(g) → WX2Y2b | 1.5 ML S and 1.0 ML H | –0.07 | –0.12 |
| 10 | WX2Y2(g) → WX2Y2b | 1.25 ML S and 0.5 ML H | –0.25 | –0.99 |
| 11 | WX2Y2(g) → WX2Y2b | 1 ML S and 0 ML H | –0.55 | –1.07 |
a
The dimethylamido ligand and the tert-butylimido ligands are shown by X = N(CH3)2 and Y = NC(CH3)3, respectively.
b
Indicates the physisorbed precursor and ML = monolayer.