Investigating a promising iron-doped graphene sensor for SO2 gas: DFT calculations and QTAIM analysis

Examination of a promising iron-doped graphene (FG) sensor for the sulfur oxide (SO2) toxic gas was done in this work at the molecular and atomic scales of density functional theory (DFT). The models were stabilized by performing optimization calculations and their electronic features were evaluated. Two models were obtained by relaxing each of the O or S atoms towards the Fe-doped region of surface. Energy values indicated higher strength for formation of the O@FG model in comparison with the S@FG model. The evaluated quantities and qualities of electronic molecular orbitals indicated the effects of occurrence of adsorption processes on the electronic conductivity property of FG as a required feature of a sensor material. As a consequence, the idea of proposing the investigated FG as a promising sensor of the hazardous SO2 gas was affirmed in this work based on the obtained structural and electronic features.

Targeted Therapy for Glioma with Multifunctional Orange Emissive Carbon Dots

As a nano-material, carbon dots have been studied extensively and applied in many ways. Herein, an iron-doped orange emissive ICDs was easily synthesized by hydrothermal method, coupled Trf and GOD...

Green and facile synthesis of biomass iron-doped carbon dots as dual-signal colorimetric and fluorometric probe for the detection of ascorbic acid

Iron-doped carbon dots (Fe-CDs) were greenly synthesized via one-step hydrothermal method using eco-friendly materials milk powder and FeCl3. It was found the synthesized biomass Fe-CDs have photoluminescent properties and strong...

Electrochemical Performance of Iron-Doped Cobalt Oxide Hierarchical Nanostructure

In this study, hydrothermally produced Fe-doped Co3O4 nanostructured particles are investigated as electrocatalysts for the water-splitting process and electrode materials for supercapacitor devices. The results of the experiments demonstrated that the surface area, specific capacitance, and electrochemical performance of Co3O4 are all influenced by Fe3+ content. The FexCo3-xO4 with x = 1 sample exhibits a higher BET surface (87.45 m2/g) than that of the pristine Co3O4 (59.4 m2/g). Electrochemical measurements of the electrode carried out in 3 M KOH reveal a high specific capacitance of 153 F/g at a current density of 1 A/g for x = 0.6 and 684 F/g at a 2 mV/s scan rate for x = 1.0 samples. In terms of electrocatalytic performance, the electrode (x = 1.0) displayed a low overpotential of 266 mV (at a current density of 10 mA/cm2) along with 52 mV/dec Tafel slopes in the oxygen evolution reaction. Additionally, the overpotential of 132 mV (at a current density of 10 mA/cm2) and 109 mV with 52 mV/dec Tafel slope were obtained for x = 0.6 sample towards hydrogen evolution reaction (HER). According to electrochemical impedance spectroscopy (EIS) measurements and the density functional theory (DFT) study, the addition of Fe3+ increased the conductivity at the electrode–electrolyte interface, which substantially impacted the high activity of the iron-doped cobalt oxide. The electrochemical results revealed that the mesoporous Fe-doped Co3O4 nanostructure could be used as potential electrode material in the high-performance electrochemical capacitor and water-splitting catalysts.