Article ID Journal Published Year Pages File Type
7843725 Journal of Molecular Liquids 2017 30 Pages PDF
Abstract
The adsorption of phosgene molecule on two kinds of AlN nanocones (AlN-Al and AlN-N) was investigated based on the density functional theory calculations. It was found that the phosgene is dissociated on the AlN-Al nanocone with adsorption energy about − 98.3 kcal/mol, and a CO molecule is released. Although the electrical conductivity of the AlN-Al increases by the phosgene adsorption, it cannot be used as a sensor because of desorption difficulty. In contrary, the AlN-N nanocone adsorbs the phosgene gas releasing an energy about − 22.1 kcal/mol, indicating that the reactivity of the AlN-N nanocone is considerably lower than that of the AlN-Al one. Thus, the AlN-N nanocone benefits from a short recovery time about 51 ms at room temperature. After the phosgene adsorption, the lowest unoccupied molecular orbital of AlN-N nanocone significantly stabilizes so that the Eg decreases from 2.32 to 0.59 eV. Therefore, the AlN-N nanocone converts from a semiconductor to a semimetal, increasing the electrical conductivity. The change of electrical conductivity can create an electrical signal which helps to detect the phosgene gas.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, ,