Single metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study

Abstract

The present work examines the efficacy of metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanocages as an efficient nanosensors for N-Nitrosodimethylamine (NDMA). A suitable computational approach employing the exchange-correlation functional (PBE) along the Lanl2DZ basis set was utilized to this end to investigate the potential of silicon nanostructure, doped transition metal as a detector for NDMA. To comprehend the nature of the interaction between the nanostructure and adsorbate (NDMA), diverse computational descriptors including the adsorption energy of interaction, electronic attributes of the surfaces, sensing mechanism and recovery time of the modelled nanostructures were examined. The results show that doping all Si60 fullerene nanostructure with transition metals (Nb, Mo, Y, and Zr) enhanced the sensing attributes of the nanostructure towards NDMA. The average adsorption energy was calculated to be − 169.43 kcal/mol. The doped metals were also observed to influence the surface conductivity and binding affinity; the obtained adsorption energy was found to decrease with the doping of Zr metal whereas an increase was observed in the case of Nb doping. Other molecular descriptors also pointed out favourable results and affirmed the suitability of the surfaces to detect NDMA. Moreover, the recovery of NDMA from the surfaces was calculated to be in the milliseconds’ range and therefore suggests the recyclability of the surfaces. Finally, classical MD simulations affirmed the stabilities of the surfaces and disclosed that adsorption the adsorbate does not result in considerable deformation of the modelled surfaces. It is, therefore, concluded that the modelled surfaces could be further explored as potential candidates for the construction of amperometric nano-sensors.