Atomistic Modeling of Gas Adsorption in Nanocarbons

Table 1

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

Adsorption		Doping/site		𝐸𝑏 (eV)	𝑑0 (nm)	DFT model	Reference
H2	P		H	−0.086	0.268	LDA	[11]
H	C		T	−0.200		LDA	[12]
H	C		T	−0.670	0.113	GGA	[166]
H2	P	Li	H	−0.988	0.213	B3YLP	[134]
		K	H	−0.701	0.304
H2	P		H	−0.092	0.270	LDA	[13]
		Li	H	−0.184	0.259
H	C		T	−1.441	0.110	GGA	[162]
H2	P	Ca	Edge	−0.2	—	GGA	[135]
		Ca/B	Edge	−0.2
H2	P	Li/B	H	−0.2	—	GGA	[136]

In the “Adsorption” column, C and P stand for chemisorption and physisorption, respectively (a chemisorbed hydrogen molecule involves its dissociation). In the “Doping/site” column, H, T, and B indicate adsorption on a Hollow, Top, and Bridge site, respectively. 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.