Atomistic Modeling of Gas Adsorption in Nanocarbons

Table 4

A selection of recent calculations concerning gas adsorption on graphene.

Gas type		Adsorption site	𝐸𝑏 (eV)	𝑑0 (nm)	DFT model	Reference
C6H6	P	T	−0.235	0.327	LDA	[51]
H2O	P	H	−0.047	0.350
NH3	P	H	−0.031	0.381
CO	P	B/H	−0.014	0.374	GGA	[156]
NO2	C/P	B	−0.067	0.361
NO	P	B	−0.029	0.376
NO2	P	—	−0.085	0.340	GGA	[15]
N2O4	P		−0.067	0.390
CO	C	dangling bonds	−1.34	0.135
NO			−2.29	0.143
NO2			−2.70	0.148
O2			−1.88	0.137	GGA	[170]
N2			+0.24	—
CO2			−0.31	0.150
NH3			−0.18	0.149
O2	C	divacancy	−8.44	—
N2			−4.53		GGA	[14]
B2			−13.83
CO			−3.86
F2	P	B	−0.231	0.317
Cl2			−0.259	0.323	vdW-DFT; GGA	[160]
Br2			−0.296	0.374
I2			0.523	0.380

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.