A DFT Study on CO₂ Interaction with a BN Nano-Cage

Baei, Mohammad T.,Peyghan, Ali Ahmadi,Bagheri, Zargham Korean Chemical Society 2012 Bulletin of the Korean Chemical Society Vol.33 No.10

Covalent functionalization of a $B_{12}N_{12}$ nano-cage with $CO_2$ molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, $CO_2$ preferably tends to perform [2+2] addition on B-N bonds of the cluster which are shared between six-membered and four-membered rings, releasing energy of 14.99 kcal/mol for adsorption of the first $CO_2$ and of 15.45 kcal/mol for the second one (per each molecule). On the basis of calculated density of states, we have found that the electronic properties of the physisorbed $B_{12}N_{12}$ by $CO_2$ have not changed, while slight changes have been predicted in the functionalized cases. Present results might be helpful to provide an effective way to modify the $B_{12}N_{12}$ properties for further purifications and applications.

A DFT Study on CO2 Interaction with a BN Nano-Cage

Mohammad T. Baei,Ali Ahmadi Peyghan,Zargham Bagheri 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.10

Covalent functionalization of a B12N12 nano-cage with CO2 molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, CO2 preferably tends to perform [2+2] addition on B-N bonds of the cluster which are shared between six-membered and four-membered rings, releasing energy of 14.99 kcal/mol for adsorption of the first CO2 and of 15.45 kcal/mol for the second one (per each molecule). On the basis of calculated density of states, we have found that the electronic properties of the physisorbed B12N12 by CO2 have not changed, while slight changes have been predicted in the functionalized cases. Present results might be helpful to provide an effective way to modify the B12N12 properties for further purifications and applications.

DFT Study of CO2 Adsorption on the Zn12O12 Nano-cage

Mohammad T. Baei 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.12

Covalent functionalization of a Zn12O12 nano-cage with CO2 molecule in terms of energetic, geometry, and electronic properties was investigated by density functional theory method. For chemisorption configurations, the adsorption energy of CO2 on the Zn12O12 nano-cage for the first CO2 was calculated −1.25 eV with a charge transfer of 1.00|e| from the nano-cage to the CO2 molecule. The results show that CO2 molecule was significantly detected by pristine Zn12O12 nano-cage, therefore the nano-cage can be used as CO2 storage. Also, more efficient binding could not be achieved by increasing the CO2 concentration. For Physisorption configurations, HOMO–LUMO gap of the configurations has not changed, while slight changes have been observed in the chemisorption configurations.

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Mohammad T. Baei,Saeedeh Hashemian,Parviz Torabi,Farzaneh Hosseini 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.4

The adsorption behavior of the sulphate (SO4 2−) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about −8.59, −8.04, −8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes

Baei, Mohammad T.,Hashemian, Saeedeh,Torabi, Parviz,Hosseini, Farzaneh Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.4

The adsorption behavior of the sulphate ($SO{_4}^{2-}$) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about -8.59, -8.04, -8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.

DFT Study of CO₂ Adsorption on the Zn₁₂O₁₂ Nano-cage

Baei, Mohammad T. Korean Chemical Society 2013 Bulletin of the Korean Chemical Society Vol.34 No.12

Covalent functionalization of a $Zn_{12}O_{12}$ nano-cage with $CO_2$ molecule in terms of energetic, geometry, and electronic properties was investigated by density functional theory method. For chemisorption configurations, the adsorption energy of $CO_2$ on the $Zn_{12}O_{12}$ nano-cage for the first $CO_2$ was calculated -1.25 eV with a charge transfer of 1.00|e| from the nano-cage to the $CO_2$ molecule. The results show that $CO_2$ molecule was significantly detected by pristine $Zn_{12}O_{12}$ nano-cage, therefore the nano-cage can be used as $CO_2$ storage. Also, more efficient binding could not be achieved by increasing the $CO_2$ concentration. For Physisorption configurations, HOMO-LUMO gap of the configurations has not changed, while slight changes have been observed in the chemisorption configurations.

Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube

Ali Varasteh Moradi,Ali Ahmadi Peyghan,Saeede Hashemian,Mohammad T. Baei 대한화학회 2012 Bulletin of the Korean Chemical Society Vol.33 No.10

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be −0.34 and −0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

Theoretical Study of Thiazole Adsorption on the (6,0) zigzag Single-Walled Boron Nitride Nanotube

Moradi, Ali Varasteh,Peyghan, Ali Ahmadi,Hashemian, Saeede,Baei, Mohammad T. Korean Chemical Society 2012 Bulletin of the Korean Chemical Society Vol.33 No.10

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be -0.34 and -0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.