Table 1 The adsorption energy E a and the charge transfer ∆Q from H2O to graphene with three different geometries
From: Study on adsorption and desorption of ammonia on graphene
Position | Orientation | Distance/Å | E a (H2O)/meV | ∆Q |
|---|---|---|---|---|
B | P | 3.62 | 26.49 | −0.01 e |
C | P | 3.61 | 29.32 | −0.02 e |
T | P | 3.61 | 26.54 | −0.01 e |