Table 2 Results for gas molecules on PG calculated by PW91 and PBE functionals
From: First-principles investigation of adsorption behaviors of small molecules on penta-graphene
Gas molecule | Site | GGA-PW91 | GGA-PBE | ||||
|---|---|---|---|---|---|---|---|
Ea (eV) | Q (e) | d (Å) | Ea (eV) | Q (e) | d (Å) | ||
CO | T1 | − 0.243 | 0.016 | 3.051 (C) | − 0.223 | 0.020 | 2.957 (C) |
H2O | T2 | − 0.595 | 0.034 | 2.372 (H) | − 0.404 | 0.036 | 2.214 (H) |
H2S | T3 | − 1.044 | 0.077 | 2.51 (H) | − 1.230 | 0.077 | 2.488 (H) |
NH3 | T2 | − 0.637 | 0.084 | 2.966 (N) | − 0.475 | 0.077 | 2.804 (N) |
SO2 | T2 | − 0.920 | − 0.065 | 2.832 (S) | − 1.225 | − 0.080 | 2.675 (S) |
NO | T1 | − 0.443 | − 0.031 | 1.592 (N) | − 0.454 | − 0.026 | 1.591 (N) |