Atomistic Modeling of Gas Adsorption in Nanocarbons

Table 5

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

Gas type		CNT/dopant		Site	𝐸𝑏 (eV)	𝑑0 (nm)	DFT model	Reference
NO2	C/P	(10,0)	—	T	−0.797	0.193
O2	C/P	(10,0)	—	B	−0.509	0.232
H2O	P	(10,0)	—	T	−0.143	0.143
NH3		(5,5)	—	T	−0.162	0.299	LDA	[48]
CH4		(10,0)	—	H	−0.190	0.317
CO2		(5,5)	—	H	−0.109	0.354
N2		(10,0)	—	H	−0.164	0.323
Ar		(5,5)	—	H	−0.082	0.358
H2O	P	(8,0)	B	—	−0.560	0.170
H2O			N		−0.230	0.312	LDA	[54]
CO			B		−0.850	0.152
CO			N		−0.220	0.299
CO	P	(8,0)	—	H	—	0.322	GGA	[53]
	C			H-deformed	−0.510	0.185
C6H6	P	(17,0)	—	B	−0.204	0.322	LDA	[50]
C6H6	P	(10,0)	—	B	−0.200	0.320
C8N2O2Cl2			—		−0.610		LDA	[51]
C10H8			—		−0.260
C16H10			—		−0.420
C6H6	P	(8,0)	—	B	−0.260	0.312
C6H5NH2			—	B	−0.302	0.286
C6H5CH3			—	B	−0.264	0.277
C6H5NO2			—	T	−0.277	0.300
NH3			—	H	−0.113	0.271	LDA	[161]
CH4			—	H	−0.095	0.279
CH3NO2			—	H	−0.129	0.288
NH2			—	H	−0.152	0.239
NO2			—	T	−0.223	0.261
CH3	C		—	T	−1.627	0.154
CO	C	(5,5)	Pt	H	−1.788	0.197
NO					−2.449	0.191
N2					−1.123	0.205	GGA	[44]
C2H4					−1.146	0.231
C2H2					−1.360	0.132
NH3					−1.378	0.225
COOH	C	—	—	T	—	0.157
NH2	C					0.149
NO2	C					0.164	GGA	[56]
OH	C					0.145
CO	P					0.255
CO2	P					0.252
N2, O2, H2O, CO, NH3, H2S	C	(6,6)	—	Vacancy	—	—	GGA	[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.