Table 4: A selection of recent calculations concerning gas adsorption on graphene.

Gas typeAdsorption site (eV) (nm)DFT modelReference

C6H6PT−0.2350.327LDA[51]

H2OPH−0.0470.350
NH3PH−0.0310.381
COPB/H−0.0140.374GGA[156]
NO2C/PB−0.0670.361
NOPB−0.0290.376

NO2P— −0.0850.340 GGA [15]
N2O4P−0.0670.390

COCdangling bonds−1.340.135
NO−2.290.143
NO2−2.700.148
O2−1.880.137GGA[170]
N2+0.24
CO2−0.310.150
NH3−0.180.149

O2Cdivacancy−8.44
N2−4.53 GGA [14]
B2−13.83
CO−3.86

F2PB−0.2310.317
Cl2−0.2590.323 vdW-DFT
GGA
[160]
Br2−0.2960.374
I20.5230.380

In the “Gas type” column the adsorbed gaseous species and the adsorption phenomena encountered; C and P stand for chemisorption and physisorption, respectively. In the second column. T, H, and B stand for Top, Hollow, and Bridge site, respectively. Blank spaces in the third/fourth columns indicate the missing of the corresponding values in the original paper. Further details are referred in the cited articles.