Table 5: A selection of recent calculations regarding gas adsorption on a SWCNT.

Gas typeCNT/dopantSite (eV) (nm)DFT modelReference

NO2C/P(10,0)T−0.7970.193
O2C/P(10,0)B−0.5090.232
H2OP(10,0)T−0.1430.143
NH3(5,5)T−0.1620.299LDA [48]
CH4(10,0)H−0.1900.317
CO2(5,5)H−0.1090.354
N2(10,0)H−0.1640.323
Ar(5,5)H−0.0820.358

H2OP(8,0)B−0.5600.170
H2ON−0.2300.312LDA [54]
COB−0.8500.152
CON−0.2200.299

COP(8,0)H0.322GGA [53]
CH-deformed−0.5100.185

C6H6P(17,0)B−0.2040.322LDA[50]

C6H6P(10,0)B−0.2000.320
C8N2O2Cl2−0.610LDA [51]
C10H8−0.260
C16H10−0.420

C6H6P(8,0)B−0.2600.312
C6H5NH2B−0.3020.286
C6H5CH3B−0.2640.277
C6H5NO2T−0.2770.300
NH3H−0.1130.271LDA [161]
CH4H−0.0950.279
CH3NO2H−0.1290.288
NH2H−0.1520.239
NO2T−0.2230.261
CH3CT−1.6270.154

COC(5,5)PtH−1.7880.197
NO−2.4490.191
N2−1.1230.205GGA [44]
C2H4−1.1460.231
C2H2−1.3600.132
NH3−1.3780.225

COOHCT0.157
NH2C0.149
NO2C0.164GGA [56]
OHC0.145
COP0.255
CO2P0.252

N2, O2, H2O, CO, NH3, H2SC(6,6)VacancyGGA[55]

In the “Gas type” column are reported the adsorbed gaseous species and the adsorption phenomena encountered; C and P stand for chemisorption and physisorption, respectively. In the third 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.