Table 2 Results for gas molecules on monolayer MoS 2 calculated by PW91 and PBE functionals
From: Adsorption of gas molecules on monolayer MoS2 and effect of applied electric field
Gas | Site | LDA | GGA-PW91 | GGA-PBE | |||
|---|---|---|---|---|---|---|---|
h | E a | h | E a | h | E a | ||
H2 | TM | 2.61 | -82 | 3.21 | -4 | 3.07 | 6 |
O2 | TM | 2.71 | -116 | 3.32 | -11 | 3.40 | -4 |
H2O | H | 2.59 | -234 | 3.17 | -37 | 3.14 | -21 |
NH3 | H | 2.46 | -250 | 2.99 | -44 | 2.91 | -24 |
NO | B | 2.83 | -211 | 3.47 | -14 | 3.25 | -33 |
NO2 | H | 2.65 | -276 | 3.33 | -43 | 3.30 | -15 |
CO | H | 2.95 | -128 | 3.61 | -13 | 3.62 | 3 |