A DFT Study on the Ir-decorated AlP nanosheets as chemical sensor for recognition of sulfonamide drug1

We employed density functional B3LYP to inspect the impact of Ir-decoration on an AlP nanosheet (AlPNS) sensing performance in the detection of a sulfonamide (SA) drug. The interaction of the pristine AlPNS with the SA is weak, and the sensing response is about 21.6. Decorating an Ir atom into the AlPNS surface changes the adsorption energy (Ead) of SA from −5.6 to −23.0 kcal/mol. The sensing response meaningfully increases to 396.2 by Ir-decoration. A short recovery time of 5.8 s is found for the SA desorption from the Ir-decorated AlPNS surface at 298 K. The water solvent changes the Ead of SA to −18.1 kcal/mol. Finally, we found that Ir-decorated AlPNS may be a promising and highly sensitive SA sensor. GRAPHICAL ABSTRACT

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