Quantum chemical study of the adsorption of phosgene on Al12N12 nano-cluster

Document Type : Original Research Paper

Authors

1 Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

2 East Tehran branch of Islamic azad university

3 Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

10.22034/jna.2021.690107

Abstract

This study investigated the adsorption of phosgene gas on Al12N12 nanocluster
using CAM-B3LYP functional. Six possible isomers of the interaction between
Al12N12 nanocluster and phosgene were considered. The interactions between
nanocluster and phosgene were examined through energy decomposition analysis
(EDA). Charge transfer between fragments was illustrated with, electrophilicitybased
charge transfer (ECT). Thermodynamics parameters of the interaction
between nanocluster and phosgene gas were calculated. The temperature and
pressure effects on the thermodynamic parameters were illustrated.

Keywords