A DFT study on the Pd-decorated AlP quantum dots as chemical sensor for recognition of mesalamine drug

Abstract

We employed density functional B3LYP to inspect the impact of Pd-decoration on an AlP quantum dot (AlPQ) sensing performance in detection of mesalamine (MA) drug. The interaction of the pristine AlPQ with the MA was found to be weak, and the sensing response is about 2.5. Decorating a Pd atom into the AlPQ surface increases the adsorption energy (E_ad) of MA from −6.1 to −23.5 kcal/mol. The sensing response significantly rises to 82.7 by Pd-decoration. A short recovery time of 13.3 s is found for the MA desorption from the Pd-decorated AlPQ surface at 298 K. The water solvent reduces E_ad of MA to −19.4 kcal/mol. Thus, it suggests that Pd-decorated AlPQ may be highly sensitive MA sensor with a short recovery time.

Graphical Abstract

Keywords:

• Density functional theory
• mesalamine
• sensor
• AlP nanosheet
• electronic properties

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by National Natural Science Fund project (81860736), Guangxi Science and Technology Department (GuiKeAD20159051), Guangxi Higher Education Undergraduate Teaching Reform Project (2020JGA317), Education and Teaching Reform Project of Wuzhou University (Wyjg2019A071), Education and Teaching Reform Project of Wuzhou University (Wyjg2020A010).