Atomistic Modeling of Gas Adsorption in Nanocarbons

Table 2

Hydrogen adsorption on fullerenes: data selected from recent atomistic simulations.

Adsorption		Molecule/dopant		𝐸𝑏 (eV)	𝑑0 (nm)	DFT model	Reference
H2	P	C60	Li	−0.18	0.207	GGA	[25]
H2	P	C36		−0.07		LDA
	P		Li	−0.07
	P		F	−0.04			[23]
	P		N	−0.06
	C		B	−0.39
	C		Be	−0.65
H2	P	C60	Li	−0.115	0.220	B3LYP
			Na	−0.074	0.258		[24]
			K	−0.0520	0.308
H2	C	C60	B	−0.46	0.137	LDA	[168]
H2	P	C60	Ca	−0.222/−0.413		GGA/LDA	[26]
			Sr	−0.200		GGA
H2	C/P	C60	Si	−0.150	0.256	B3LYP	[31]

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.