A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer
摘要
In this work, we have investigated the possibility of using the B3S Monolayer for sensing and adsorption of the metallic forms Ni and Co atoms and their ions from the environment. The results of the density functional theory (DFT) studies show that the B3S layer is able to selectively detect the presence of Co (III) as well as Ni (III) with clear electronic signals (compared to all other species). Moreover, this nanolayer could detect each of the considered species with good signals. However, it might not recognize the difference between Co (0) and Ni (0). In addition, the outcomes of the adsorption energy computations confirm that adsorption of all ionic and atomic forms of Ni as well as Co species are spontaneous and irreversible, while by increasing the charge of these two elements, the adsorption energy release will enhance.