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We employed density functional B3LYP to inspect the impact of Au-decoration on a ZnO nanosheet (ZnONS) sensing performance in detection of mesalamine (MSA) drug. The interaction of the pristine ZnONS with the MSA was found to be weak, and the sensing response is about 2.8. Decorating an Au atom into the ZnONS surface increases the adsorption energy (Ead) of MSA from −5.7 to −23.7 kcal/mol. The sensing response significantly rises to 77.3 by Au-decoration. A short recovery time of 18.6 s is found for the MSA desorption from the Au-decorated ZnONS surface at 298 K. The water solvent reduces Ead of MSA to −17.8 kcal mol−1. Thus, it suggests that Au-decorated ZnONS may be highly sensitive MSA sensor with a short recovery time.

The efficient detection and removal of noxious chemicals are essential for human health and environmental security. Here, we have explored the sensitivity and selectivity of an AlP nanosheet (AlPNS) toward toxic phosgene (Ph), thiophosgene (ThP), and formaldehyde (FD) gases, using density functional theory simulations. The interaction is interpreted by considering the optimized geometries, adsorption energies, natural bond orbital, frontier molecular orbital, and molecular descriptors analyses. The adsorption energies of Ph, ThP, and FD are about -17.9, -18.8, -19.3 kcal/mol, respectively. The structural geometries show that the Al atoms are the most favorable adsorption sites. The energy gap change and sensitivity are quantitatively determined, to evaluate the sensing capability of the AlPNS. Among the gases, the sensitivity of AlPNS is superior toward ThP, which is revealed by the high sensing response of 100.5 and short recovery time of 11.6 s. This research will help the experimentalists to devise novel sensors based on AlPNS.

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