To find the selectivity of H2S, we explicate the adsorption properties of water (H2O) and hydrogen sulfide (H2S) molecules on the external surfaces of free Ca12O12 nanocages using the density functional theory method. More specifically, binding energies, natural bond orbital charge transfer, dipole moment, molecular electrostatic potential, frontier molecular orbitals, density of states, and global indices of activities are calculated to deeply understand the impacts of the aforementioned molecules on the electronic and chemical properties of Ca12O12 nanocages. Our theoretical findings indicate that although H2O seems to be adsorbed in molecular form, the H2S molecule is fully dissociated during the adsorption process because of the weak bond between sulfur and hydrogen atoms of the molecule. Interestingly, the highest occupied molecular orbital–lowest unoccupied molecular orbital energy gap of the nanocage is decreased by 1.87 eV upon H2S adsorption, indicating that the electrical conductivity of the nanocage is strongly increased by the dissociation process. In addition, the values of softness and electrophilicity for the H2S‐Ca12O12 complex are higher than those for the free nanocage. Our results suggest that Ca12O12 nanoclusters show promise in the adsorption/dissociation of H2S molecules, which can be used further for designing its selective sensor.
The development of synthesis routes for oxide nanoparticles is a matter of considerable topical attention. Green synthesis of nanoparticles with the help of microorganisms as reducing agents is an efficient, cost effective, fast and eco-friendly in nature. This paper presents a simple technique to synthesize magnetite (Fe3O4) nanoparticles. In this routine, an aqueous solution of ferrous and ferric salts was mixed with Magnetospirillum and heated for 10 minutes at 70℃. UV–vis absorption spectra, dynamic light scattering (DLS) and transmission electron microscopy (TEM) have been used to illustrate the form process and explain the structure of the magnetite nanoparticles. UV–Vis absorption spectrum showed surface plasmon resonance absorption bands about 240 nm that confirmed magnetite nanoparticles existence. We obtain magnetite nanoparticles of size 42±20 nm after separation and washing procedures by dynamic light scattering (DLS).
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