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.