Removal of Methyl Tert-Butyl Ether from Air-Groundwater in Environment by Carbon Nanotube: Ab Initio Studies

Figures & data

FIGURE 1 Single-walled carbon nanotube-based gas sensors for MTBE in environment.

FIGURE 2 The MTBE in air-water converted to methanol and t-butyl alcohol on SWNT gas sensor.

TABLE 1 The thermodynamic properties of the interaction of MTBE–SWNT and conversion to alcohols in air-water at 298K

Distance (Å)	E total (MJ/mol)	Dipole moment (D)	RMS Kcal/mol· Å	E ele (V)
6.11	12191.02	1.61× 10^4	4555	−103.24
3.63	9619.70	1.30× 10^4	3891	−109.86
2.76	12356.18	1.56× 10^4	4708	−104.36
1.96	12253.32	1.51× 10^4	4726	−104.68
3.58	12100.67	1.64× 10^4	4741	−105.72
6.56	11817.75	1.70× 10^4	4634	−104.68
Distance (Å)	E bin (MJ/mol)	H (MJ/mol)	G ele (MJ/mol)	E nuc MJ/mol
6.11	14418.17	14569.13	−41838	54558
3.63	11846.86	11983.95	−44520	54516
2.76	14583.33	14720.42	−42292	54558
1.96	14480.47	14617.57	−42420	54852
3.58	14360.91	14498.69	−42840	55020
6.56	14078.00	14215.78	−42420	54180

FIGURE 3 The methanol in air-water converted to CO and H₂O on SWNT gas sensor.

TABLE 2 The thermodynamic properties of interaction between methanol and t-butyl alcohol–SWNT and conversion to CO and H₂O

Distance (Å)	E total (MJ/mol)	Dipole moment (D)	RMS Kcal/mol· Å	E ele (V)
6.56	11817.75	1.70× 10^4	4634	−104.68
3.58	12100.67	1.64× 10^4	4741	−105.72
2.49	12792.40	1.57× 10^4	4591	−105.72
1.98	12183.20	1.57× 10^4	4501	−106.31
3.69	12100.67	1.64× 10^4	4741	−105.72
5.54	11290.05	1.23× 10^4	3792	−129.55
Distance (Å)	E bin (MJ/mol)	H (MJ/mol)	G ele (MJ/mol)	E nuc (MJ/mol)
6.56	14078.00	14215.78	−42420	54200
3.58	14360.91	14498.69	−42840	55000
2.49	15052.65	15190.43	−42840	55904
1.98	14443.45	14581.23	−43079	55400
3.69	14360.91	14498.69	−42840	54900
5.54	13979.02	14119.86	−52500	63700

FIGURE 4 The electric resistance: (a) MTBE converted to methanol and t-butyl alcohol; (b) methanol and t-butyl alcohol converted to CO and H₂O.