A Computational Study on the Anti-Cancer Cisplatinum Drug Recognition by Pt-Decorated Zinc Oxide Nanosheets

The platinum decoration influence on the ZnO nanosheet (ZnONS) performance in detecting the anticancer drug cisplatin (CP) is explored by density functional theory calculations. We applied the B3LYP-gCP-D3 model to perform all of the calculations. Also, the basis sets of 6–311 + + G** were used for all atoms except Pt. For Pt, we used the LANL2DZ basis set. We selected a ZnONS with 27 zinc and 27 oxygen atoms for scrutinizing the adsorption of CP on it. The anticipated HOMO or LUMO energy of the ZnONS was − 6.304 or − 2.551 eV, leading to a gap between the HOMO and the LUMO and the calculated (E_g) was 3.751 eV. The pure ZnO nanosheet has a weak interaction with CP, with an adsorption energy (AE) of − 4.6 kcal/mol and a sensing response (SR) of 1.8. An NH₃ umbrella inversion occurs upon the adsorption process of CP, overcoming the energy barrier of 7.0 kcal/mol and leading to a considerable increase in the conductivity of the Pt-ZnONS. As a result, there was an increase in AE and SR to − 23.1 kcal/mol and 214.7, respectively. Likewise, the recovery time expected for the Pt-ZnO-based sensor was short (8.2 s). The interaction of the CP drug with the Pt-ZnONS is weakened by the water solvent, which decreases the SR from 214.7 to 163.5. In conclusion, the Pt-decorated ZnONS can be a promising sensor for CP drugs.