Table 1 Summary of electron distribution and H2 gas adsorption distance in three proposed configurations.
System | Total charge over Pt | Total charge over H2 | Adsorption distance between Pt and H atom (in Å) | ||
|---|---|---|---|---|---|
Mulliken | Hirshfeld | Mulliken | Hirshfeld | ||
TBH-WSe2 | − 0.059e | − 0.0721e | 0.004e | 0.040e | 2.845 |
TBM-WSe2 | − 0.028e | − 0.0605e | 0.004e | 0.035e | 2.937 |
TV-WSe2 | − 0.036e | − 0.0696e | 0.010e | 0.037e | 2.732 |
