Investigation of Hydrogen Cyanide and Ethanol Adsorption on Aluminum-doped BNNT in Order to 1,3-Oxazole Production: A DFT Approach

1,3‐Oxazole is an essential compound in drug production with many uses. This compound can be produced by the reaction of the hydrogen cyanide and ethanol. For this reaction, it is mostly used a toxic and expensive metal as a catalyst. So, introducing an inexpensive and metal-free catalyst for this reaction may be helpful. For this aim, we studied the boron nitride nanotube with the characteristic properties. The surface activity of boron nitride nanotube was improved by substituting one boron atom with an aluminum atom for this reaction. In this work, we studied the possible interactions between the hydrogen cyanide and ethanol molecules on the surface of the aluminum doped boron nitride nanotube. We studied about the electrostatic potential surfaces to predict possible interactions and surface activity. Also, the thermodynamic parameters have been calculated for the adsorption processes. The calculated thermodynamic parameters show that the adsorption of these molecules on the aluminum-doped boron nitride nanotube is exothermic and thermodynamically favored.