Journal Title
Title of Journal: J Incl Phenom Macrocycl Chem
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Abbravation: Journal of Inclusion Phenomena and Macrocyclic Chemistry
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Publisher
Springer Netherlands
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Authors: Mahnaz Shahabi Heidar Raissi
Publish Date: 2016/09/28
Volume: 86, Issue: 3-4, Pages: 305-322
Abstract
The present work utilizes density functional theory DFT and molecular dynamics MD calculations to investigate the adsorption process of phosgene COCl2 molecule on the pristine aluminum nitride nanotube AlNNT Quantum chemical calculations by DFT provide detailed geometrical parameters electronic properties and the adsorption energies for the AlNNT and five different COCl2 configurations on the nanotube DFT calculations confirmed the energetic stability of the optimized geometries and revealed that COCl2 molecule adsorbed on the pristine AlNNT through weak van der Waals vdW interaction which means that the adsorption is physisorption process The results of the theoretical investigations show that the adsorption of the COCl2 molecule on the nanotube surface results in a decrease the energy gap Eg Thus the reactivity and electrical conductivity increase upon the adsorption process Moreover the reliable assessment of the dynamic adsorption of various air pollutant gas molecules ie carbon dioxide CO2 carbon monoxide CO nitrous oxide N2O nitrogen dioxide NO2 and phosgene on the nanotube surface is examined by complementing traditional analysis of MD simulations such as the timeevolution of the root mean square deviation RMSD radial distribution functions RDF the number of gas molecules and number of contacts along with the energetics profiles Furthermore close inspection of the results of RDF patterns and the van der Waals energy calculations implies the remarkable interaction between phosgene molecule and nanotube surface According to the molecular dynamics simulation study it can be concluded that AlNNT can be a promising candidate in gas sensor devices for detecting the COCl2 molecule
Keywords:
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