Table 1 Calculated Ea, Q, and d2 of small gas molecules adsorbed on PG
From: First-principles investigation of adsorption behaviors of small molecules on penta-graphene
Gas molecule | Site | Ea (eV) | Q (e) | d2 (Å) |
|---|---|---|---|---|
CO | T1 | − 0.531 | 0.023 | 2.702 (C) |
H2O | T2 | − 0.900 | 0.082 | 2.026 (H1) |
H2S | T3 | − 1.345 | 0.133 | 1.930 (H2) |
NH3 | T2 | − 1.069 | 0.169 | 2.315 (N) |
SO2 | T2 | − 1.212 | − 0.109 | 2.374 (S) |
NO | T1 | − 0.945 | − 0.030 | 1.541 (N) |