Adsorption of phosgene on Al12N12 nanocluster: Quantum chemical study
A Amiri
1
(
Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
)
Reza Ghiasi
2
(
East Tehran branch of Islamic azad university
)
Karim Zare
3
(
Science Department, Science and Research Branch, Islamic Azad University, Tehran, Iran
)
Reza Fazaeli
4
(
Department of Chemistry, Faculty of Engineering, South Tehran Branch, Islamic Azad University, Tehran, Iran
)
Keywords: Al12N12 nanocluster, phosgene, thermodynamics parameters, temperature effect, pressure effect,
Abstract :
This study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were examined through energy decomposition analysis (EDA). Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). Thermodynamics parameters of the interaction between of nano-cluster and phosgene gas were calculated. The temperature and pressure effects on the thermodynamic parameters were illustrated.Computational investigation of the adsorption behavior of phosgene on Al12N12 cage revealed e-isomer was most stable isomer in between the studied isomers. The calculated Ecoh values showed that e-isomer was most stable isomers. The larger HOMO-LUMO gap value in the e-isomer of Al12N12… COCl2 rather than Al12N12 cage showed that COCl2 adsorption meaningfully increase this value. Therefore, we believe that the Al12N12 may be a suitable nanoscale carrier for COCl2 gas. The positive value of ECT revealed charge flow from Al12N12 to COCl2 gas. Thermodynamics analysis showed that easy adsorption under lower temperature and higher pressure.