Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide

• Published in: Computational and theoretical chemistry 2023-08, Vol.1226, p.114218, Article 114218
• Main Authors: Akpe, Michael A., Louis, Hitler, Gber, Terkumbur E., Chima, Chioma M., Brown, Onyebuenyi I., Adeyinka, Adedapo S.
• Format: Article
• Language: English
• Subjects: Al12Se12; Chlorpyrifos Insecticide (CPI); DFT; Nanostructure; Sensor
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114218

[Display omitted] •Herein, theoretical modelling using Al12Se12 and its metal decorated Ag, Au and Cu were investigated using DFT/def2tzvp/PBE0-gd3bj level of theory.•The Cl site in Chlorpyrifos Insecticide (CPI) showed superior adsorption compared to the O site.•Al12Se12 surface decorated with Ag traps Chlorpyrifos Insecticide (CPI) at Cl site with lowest energy gap of 0.0625 eV; Cu decorated at S atom exhibits highest energy gap of 3.2553 eV.“•Adsorption of Chlorpyrifos Insecticide (CPI) on Al12Se12 surface decorated with Ag at Cl site enhances reactivity and chemical interactions in the environment compared to S atom interaction. Although Chlorpyrifos which is also called chlorpyrifos ethyl an organophosphate insecticide, acaricide and miticide has been reported to have been primarily use in the control of foliage and soil -borne insect pests. Excess release of the insecticide to the environment can cause acute health effects which include stinging eyes, rashes, blisters, blindness, dizziness and even death. Therefore, in the recent era, finding a nanostructure that can best detect and sense the presence of Chlorpyrifos Insecticide (CPI) in the environment is of scientific interest. Herein, theoretical modelling using Al12Se12 and its metal decorated Ag, Au and Cu were investigated using DFT/def2tzvp/PBE0-gd3bj level of theory. From this study, the Cl site of Chlorpyrifos Insecticide (CPI) was observed to have better adsorption performance compared to the O site. From the electronic properties, the Al12Se12 surface decorated with Ag for trapping Chlorpyrifos Insecticide (CPI) at the Cl site has the lowest energy gap of 0.0625 eV while that which interacted with Cu decorated at the S atom has the highest energy gap of 3.2553 eV. This shows that adsorption of Chlorpyrifos Insecticide (CPI) on Al12Se12 surface decorated with Ag at Cl site makes it more reactive and ready for more chemical interactions in the environment than that when interacted at S atom. All the objective presented herein showed that adsorption of CPI on the nanostructure at Chlorine site had better adsorption characteristics compared to the O site.