Theoretical Investigation of Hydrogen Adsorption into Carbon Nanotube and Si/Ge Surface in Fuel Cell: Decrease of Environment Pollutants

Figures & data

FIGURE 1 Optimized configuration (top view and side view) for SWCNT (4,4).

FIGURE 2 Optimized configuration (top view) for (Si/Ge) nanofilm and nanotube.

TABLE 1 The thermodynamic properties of H₂ adsorption on surface and passing in SWNT (4,4)

Steps	E total (MJ/mol)	Dipolemoment (D)	E bin (MJ/mol)	E Nuc (MJ/mol)	Δ H ele (MJ/mol)	Δ G ele (MJ/mol)	Δ S ele (MJ/mol)
H2 adsorption on surface SWNT (4,4)
1	−992.88	0.02	−49.31	14185.81	8.54	−15171.13	−50.94
2	−985.19	0.12	−49.18	14199.75	8.68	−15184.94	−50.99
3	−984.31	0.44	−48.3	14221.39	9.56	−15205.70	−51.06
4	−983.74	0.35	−47.73	14229.68	10.10	−15213.42	−51.09
5	−985.03	0.23	−49.02	14205.60	8.83	−15190.63	−51.00
H2 passing in SWNT (4,4)
1	−985.25	0.12	−49.22	14235.58	8.67	−15263.59	−51.51
2	−985.06	0.32	−49.05	14246.28	8.80	−15231.34	−51.14
3	−985.20	0.02	−49.20	14259.74	8.66	−15244.95	−51.19
4	−985.03	2.61	−49.02	14255.30	8.83	−15240.33	−51.17
5	−985.21	0.02	−49.20	14231.72	8.65	−15216.93	−51.09

FIGURE 3 The total energy (MJ/mol) for H₂ adsorption on surface and passing in SWNT (4,4).

TABLE 2 The thermodynamic properties of adsorption and passing simultaneously H₂ in SWNT (4,4)

Steps	E total (MJ/mol)	Dipolemoment (D)	E bin (MJ/mol)	E Nuc (MJ/mol)	Δ H ele (MJ/mol)	Δ G ele (MJ/mol)	Δ S ele (MJ/mol)
Adsorption and passing for H2 in SWNT (4,4)
1	−987.83	0.08	−49.51	14374.91	8.78	−15362.74	−51.58
2	−987.63	0.19	−49.32	14417.5	8.98	−15405.13	−51.73
3	−987.03	0.28	−48.72	14447.13	9.57	−15434.17	−51.82
4	−987.26	0.23	−48.94	14438.1	9.35	−15425.35	−51.79
5	−987.23	0.27	−48.91	14414.87	9.38	−15402.1	−51.72

FIGURE 4 The total energy (MJ/mol) for adsorption and passing simultaneous of H₂ in SWNT (4,4).

TABLE 3 The thermodynamic properties of H₂ adsorption on surface Si/Ge and passing in Si/Ge nanotube

Steps	E total (MJ/mol)	Dipolemoment (D)	E bin (MJ/mol)	E Nuc (MJ/mol)	Δ H ele (MJ/mol)	Δ G ele (MJ/mol)	Δ S ele (MJ/mol)
H2 passing in Si/Ge nanotube
1	9421.75	14320	10348.58	24944.08	10398.89	−15522.30	−86.98
2	5322.50	10600	6249.33	22786.84	6299.64	−17464.30	−79.74
3	6334.44	9235	7261.26	25012.06	7311.57	−18677.60	−87.21
4	8126.00	14240	9052.82	25009.85	9103.13	−16883.90	−87.20
5	5260.26	856	6187.09	24983.99	6237.40	−19723.70	−87.12
6	5221.42	48	6148.25	24952.84	6198.55	−19731.40	−87.01
H2 adsorption on Si/Ge surface
1	3208.29	25890	4135.12	6675.57	4185.42	−3467.28	−25.68
2	3208.48	25890	4135.31	6676.06	4185.62	−3467.57	−25.68
3	3209.94	25890	4136.76	6677.75	4187.07	−3467.81	−25.69
4	3209.94	25890	4136.76	6677.96	4187.07	−3468.02	−25.69
5	3209.94	25890	4136.76	6677.69	4187.07	−3467.76	−25.69

FIGURE 5 The total energy (MJ/mol) for H₂ adsorption on surface Si/Ge and passing in Si/Ge nanotube.