A new strategy for making a sensitive sensor for aspirin drug: first-principles investigations by using pure and metal-doped BN nano-heterostructures

Abstract

The present study used the DFT method to investigate aspirin’s intermolecular interactions with boron nitride (BN) nanotubes modified with aluminum, gallium, and zinc. Our experiments obtained adsorption energy of −40.4 kJ/mol for aspirin on BN nanotubes. By doping each of the above metals on the surface of the BN nanotube, the aspirin adsorption energy increased dramatically. For BN nanotubes doped with Al, Ga, and Zn, this energy was −255, −251, and −250 kJ/mol. Thermodynamic analyses proved that all surface adsorptions are exothermic and spontaneous. Nanotubes’ electronic structures and dipole moments have been examined following aspirin adsorption. In addition, AIM analysis has been performed for all systems in order to understand how the links were formed. According to the obtained results, BN nanotubes doped with metals, as mentioned previously, have a very high electron sensitivity to aspirin. These nanotubes can therefore be used to manufacture aspirin-sensitive electrochemical sensors.

Communicated by Ramaswamy H. Sarma

Keywords:

• Aspirin
• electrochemical sensor
• boron nitride nanotube
• DFT
• AIM

Acknowledgment

I sincerely thank Haley Keister (University of Houston) for her help in editing this article.

Diclosure statement

No potential conflict of interest was reported by the authors.

Data and software availability

Due to its proprietary nature, neither the data nor the source of the data can be made available.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.