Hydrogen Storage of the Different Kinds of Metal Atoms Coated Fullerene C20M(M=Li, Ti, Fe)†

doi:10.7503/cjcu20140508

Abstract

Abstract:

The hydrogen storage ability of the alkali metal atom Li, transition metal atom Ti and Fe decorated fullerene C₂₀M was studied with the generalized gradient approximation of the density functional theory. Geo-metry optimization shows that the most stable adsorption position of the metal atom is located above the bridge site of the C—C bond of C₂₀. It is known from the average adsorption energy that the maximum numbers of H₂ adsorbed on the C₂₀M(M=Li, Ti, Fe) are 6, 6 and 4, respectively. They agree well with the 18 electronic rule. The average adsorption energies of C₂₀M-nH₂ are in the range from 0.25 eV to 0.8 eV, between physical adsorption and chemical adsorption(0.1—0.8 eV), so it can realize the reversible adsorption of H₂. C₂₀Li mainly through the dipole moment formed of positive and negative charge to adsorb H₂ molecules, while C₂₀Ti and C₂₀Fe adsorb H₂ mainly through Dewar-Kubas role.

Key words: Fullerene C20, Metal atom coated fullerene, C20Li, C20Ti, C20Fe, Hydrogen storage, Density functional theory

CLC Number:

O641

TrendMD:

WANG Chengjie, TANG Chunmei, ZHANG Yijie, GAO Fengzhi. Hydrogen Storage of the Different Kinds of Metal Atoms Coated Fullerene C₂₀M(M=Li, Ti, Fe)^†[J]. Chem. J. Chinese Universities, 2014, 35(10): 2131.

Figures/Tables 6

References 25

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C₂₀M	C₂₀Li(1)	C₂₀Li(2)	C₂₀Li(3)	C₂₀Ti(1)	C₂₀Ti(2)	C₂₀Ti(3)	C₂₀Fe(1)	C₂₀Fe(2)	C₂₀Fe(3)
E_b/eV	1.70	2.14	1.59	4.94	5.03	4.42	1.96	2.67	2.43
E_g/eV	0.20	0.21	0.21	0.58	0.60	0.35	0.52	0.67	0.55

C₂₀M	C₂₀Li(1)	C₂₀Li(2)	C₂₀Li(3)	C₂₀Ti(1)	C₂₀Ti(2)	C₂₀Ti(3)	C₂₀Fe(1)	C₂₀Fe(2)	C₂₀Fe(3)
E_b/eV	1.70	2.14	1.59	4.94	5.03	4.42	1.96	2.67	2.43
E_g/eV	0.20	0.21	0.21	0.58	0.60	0.35	0.52	0.67	0.55

Species	C₂₀Li	C₂₀Li-H₂	C₂₀Li-2H₂	C₂₀Li-3H₂	C₂₀Li-4H₂	C₂₀Li-5H₂	C₂₀Li-6H₂	C₂₀Li-7H₂
E_ad/eV		0.46	0.43	0.36	0.30	0.26	0.25	0.22
E_c/eV		0.46	0.20	0.23	0.12	0.10	0.16	0.05
E_g/eV	0.21	0.38	0.38	0.39	0.39	0.38	0.38	0.38
Q_M/e	0.89	0.81	0.71	0.60	0.55	0.58	0.55	0.57
Q_H/e		0.02	0.02	0.03	0.03	0.02	0.02	0.02
Species	C₂₀Ti	C₂₀Ti-H₂	C₂₀Ti-2H₂	C₂₀Ti-3H₂	C₂₀Ti-4H₂	C₂₀Ti-5H₂	C₂₀Ti-6H₂	C₂₀Ti-7H₂
E_ad/eV		0.44	0.69	0.64	0.58	0.55	0.53	0.46
E_c/eV		0.44	0.94	0.54	0.40	0.44	0.41	0.08
E_g/eV	0.60	0.80	0.96	0.98	0.97	1.02	1.02	1.02
Q_M/e	0.78	0.88	0.58	0.21	-0.20	-0.69	-1.18	-1.18
Q_H/e		0.01	0.02	0.07	0.09	0.11	0.14	0.12
Species	C₂₀Fe	C₂₀Fe-H₂	C₂₀Fe-2H₂	C₂₀Fe-3H₂	C₂₀Fe-4H₂	C₂₀Fe-5H₂
E_ad/eV		0.70	0.76	0.80	0.80	0.67
E_c/eV		0.70	0.82	0.93	0.84	0.07
E_g/eV	0.67	0.78	0.45	0.81	0.94	0.94
Q_M/e	0.71	0.58	0.28	-0.44	-1.01	-1.01
Q_H/e		0.03	0.06	0.13	0.17	0.13

Species	C₂₀Li	C₂₀Li-H₂	C₂₀Li-2H₂	C₂₀Li-3H₂	C₂₀Li-4H₂	C₂₀Li-5H₂	C₂₀Li-6H₂	C₂₀Li-7H₂
E_ad/eV		0.46	0.43	0.36	0.30	0.26	0.25	0.22
E_c/eV		0.46	0.20	0.23	0.12	0.10	0.16	0.05
E_g/eV	0.21	0.38	0.38	0.39	0.39	0.38	0.38	0.38
Q_M/e	0.89	0.81	0.71	0.60	0.55	0.58	0.55	0.57
Q_H/e		0.02	0.02	0.03	0.03	0.02	0.02	0.02
Species	C₂₀Ti	C₂₀Ti-H₂	C₂₀Ti-2H₂	C₂₀Ti-3H₂	C₂₀Ti-4H₂	C₂₀Ti-5H₂	C₂₀Ti-6H₂	C₂₀Ti-7H₂
E_ad/eV		0.44	0.69	0.64	0.58	0.55	0.53	0.46
E_c/eV		0.44	0.94	0.54	0.40	0.44	0.41	0.08
E_g/eV	0.60	0.80	0.96	0.98	0.97	1.02	1.02	1.02
Q_M/e	0.78	0.88	0.58	0.21	-0.20	-0.69	-1.18	-1.18
Q_H/e		0.01	0.02	0.07	0.09	0.11	0.14	0.12
Species	C₂₀Fe	C₂₀Fe-H₂	C₂₀Fe-2H₂	C₂₀Fe-3H₂	C₂₀Fe-4H₂	C₂₀Fe-5H₂
E_ad/eV		0.70	0.76	0.80	0.80	0.67
E_c/eV		0.70	0.82	0.93	0.84	0.07
E_g/eV	0.67	0.78	0.45	0.81	0.94	0.94
Q_M/e	0.71	0.58	0.28	-0.44	-1.01	-1.01
Q_H/e		0.03	0.06	0.13	0.17	0.13

Hydrogen Storage of the Different Kinds of Metal Atoms Coated Fullerene C₂₀M(M=Li, Ti, Fe)^†

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