Table 2. Relative Gibbs Free Energies (in kcal/mol.
∆Grela) and Adsorption Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
Table 2. Relative Gibbs
Free Energies (in kcal/mol. ∆Grela) and Adsorption
Energies (in kcal/mol.
∆Gad) of CO
Molecule on the Surface of DNTs in the Gas Phase and Three Solvents
Using PCM Compared with Simple CNT |
|
∆Grela
|
|
|
|
∆Gad
|
|
|
|
Complex |
Gas |
Acetone |
H2O |
CHa
|
Gas |
Acetone |
H2O |
CHa
|
CNT-d |
53.54 |
52.97 |
52.93 |
53.33 |
30.41 |
29.75 |
29.70 |
30.15 |
CNT-p |
0 |
0 |
0 |
0 |
-23.13 |
-23.22 |
-23.23 |
-23.18 |
SCNT-d |
9.35 |
7.39 |
7.20 |
8.73 |
27.49 |
25.86 |
25.69 |
26.99 |
SCNT-p |
0 |
0 |
0 |
0 |
18.14 |
18.46 |
18.49 |
18.26 |
NCNT-d |
0 |
0 |
0 |
0 |
-8.30 |
-8.09 |
-8.03 |
-8.34 |
NCNT-p |
53.89 |
54.28 |
54.26 |
54.15 |
45.58 |
46.19 |
46.23 |
45.80 |
BCNT-d |
0 |
0 |
0 |
0 |
8.45 |
10.76 |
11.02 |
9.14 |
BCNT-p |
0 |
0 |
0 |
0 |
8.44 |
10.72 |
10.96 |
9.14 |
aCyclohexane |
aCyclohexane |
aCyclohexane |
aCyclohexane |
aCyclohexane |
aCyclohexane |
aCyclohexane |
aCyclohexane |
aCyclohexane |