Bismuth Film Electrodes are promising environment-friendly sensors, replacing toxic mercury to detect heavy metal ions. Experimental studies report diverse selectivity responses for Pb, Cd, and Zn through voltammetry, which requires a nominal selectivity estimation mechanism to experiment ionic responses for 3D printed Bismuth electrode. Density functional theory and simulation are used for experimental verification. Nanoporous gold surface possesses high surface to volume ratio providing better selectivity for multiple ion detection in aqueous media. To scientifically understand the adsorption mechanism and to compare electrode characteristics we carry out Discrete Fourier Transform, DFT, calculations on chemical interactions between heavy metal ions and Bi, Au surfaces at an atomistic level. A similar study exists in literature, for selective identification of Pb (II) by DFT calculation, through which chemical interactions between exfoliated ZrP and heavy metal ions were carried out. Through the current DFT study for Bismuth and Gold, simulation results indicate comparative statistics through detailed metallic analysis. The selectivity of Bi surface (through DFT Simulation) towards Pb, Cd and Zn ions shows a response in the range of Pb > Cd > Zn. Similarly gold surface shows relative higher selective figures in the order of Zn > Cu > Fe > Cr > T i > Ni > Pb. As a result, NPGF shows more metallic character than Bismuth. While Bismuth electrode is suited for Pb 2+ detection, Porous Gold electrode would be a choice for ions like Cu 2+ , Zn 2+ , and Cr 3+ which are verified through simulation results. © 2018, UK Simulation Society. All rights reserved.

10.5013/IJSSST.a.19.06.59