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
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