Theoretical investigation of the absorption of Formaldehyde on Aluminum-Nitride nanosheets based on the DFT methods and study of the effect of the doping of B and Ga elements

Document Type : Original Article

Authors

1 Chemistry MSC student /Urmia Uinversity

2 Professor of Chemistry/Urmia university

Abstract

Most of the industrial and natural drugs along with a broad range of organic chemicals contain aldehyde groups. Therefore, designing the sensitive aldehyde sensors can help considerably in qualitative and quantitative analysis of such chemicals. Hence, in this study the sensor property of AlN nano-sheets in adsorption of aldehyde groups will be studied. In this respect, in this work, quantum mechanical calculations were done based on density functional theory methods to investigate the absorption of aldehyde on AlN nano-sheets along with the AIM and NBO calculations to deep understand the nature of the intermolecular interaction. Obtained results show that, Louise acid–base interactions between O atom of CH2O molecule and Al atoms of the pure AlN and AlN nanosheets doped with B atom or Ga atom of the nanosheets doped with Ga atom results in a strong chemical bond between AlN and CH2O. In other words, chemical absorption of CH2O on the studied nanosheets can be used as an effective parameter in designing a new and high-quality branch of nano-sensors for quantitative and qualitative analysis of chemicals containing aldehyde group.

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