Atomistic Modeling of Gas Adsorption in Nanocarbons

Table 3

Hydrogen adsorption on a CNT: data selected from recent atomistic simulations.

Adsorption		SWCNT/dopant		Site	𝐸𝑏 (eV)	𝑑0 (nm)	DFT model	Reference
H2	P	(5,5)	—		−0.043	0.29	LDA	[38]
H	C	(5,5)	—	Full coverage	−2.10/−1.75	0.112	LDA/GGA	[40]
H	C	(5,5)	—	Caps coverage	−2.94	—	AM1	[39]
H2	P	(10,0)	—		−0.113	0.281	LDA
		(5,5)			−0.084	0.319		[48]
		(17,0)			−0.049	0.255
H2	P	(8,0)	—		−0.057	0.310	GGA + VdW
	P		Li		—	0.210		[111]
	C		Pt		−1.18	0.157
H2	C	(8,0)	Ti		−0.830	0.173	GGA	[28]
H2	C	(5,5)	Pt		−0.491	0.166	GGA	[44]
H2	P	(10,10)	Li		−0.180	0.210	GGA	[43]
			Li-peapod		−0.217	0.208
H2	C/P	(8,0)	Pd		−0.800	—	GGA	[45]

In the “Adsorption” column C and P stand for chemisorption and physisorption, respectively (a chemisorbed hydrogen molecule involves its dissociation). Blank spaces in the column of binding energies and/or equilibrium distances indicate the missing of the corresponding values in the original paper. Further details are referred in the cited articles.