The anticorrosion potency of two expired antifungal drugs, namely, bifonazole (BIF) and terconazole (TER), for X65 carbon steel (X65CS) in a 1.0 M HCl solution was estimated using practical and computational measurements. The results of all methods applied showed that the percentage of anticorrosive efficacy (% AE) increased for expired BIF and TER and reduced at elevated temperatures. The % AE values of expired BIF and TER (375 mg L^-1) reached 92.08 and 94.19%, respectively, using polarization methods. The anticorrosion activities of the two expired drugs were interpreted based on their adsorption on the X65CS surface. The adsorption occurred according to the Langmuir isotherm model. The polarization results indicated that the expired drugs BIF and TER were mixed inhibitors. The impedance results showed a single capacitive loop, confirming that the charge transfer process controlled the corrosion of X65CS. Expired BIF and TER served as good pitting inhibitors by shifting the pitting potential to positive values. The thermodynamic functions of activation and adsorption were defined and explained. Density functional theory and Monte Carlo simulations were used to investigate the BIF and TER inhibitors. The theoretical parameters were consistent with the experimental results. The anticorrosion efficiencies determined using the various methods were in complete agreement.

1. Carbon steel is of great importance in the industry, as it enters many vital industries that support the national economy, including buildings, bridges, boilers, petroleum industries, and other ...

The corrosion inhibition of (N ¹ E)-N ¹,N ²-bis(4-(dimethylamino)benzylidene)-ethane-1,2-diamine, DMAB, against the destruction of C-steel in dilute HCl media (1.0 M) was examined. The techniques of gravimetry, gasometry, potentiodynamic, and electrochemical impedance spectroscopy are utilized. The rate of corrosion is found to decrease with more additions of the DMAB compound. The inhibition efficacy increases with concentrations to reach 97.7% at 5.0 mM and 298 K. The protection of metal destruction is controlled by the adsorption of the DMAB molecules on the metallic surface obeying Langmuir's pattern. The computed ΔG°_ads values are characterized by negative sign, explaining the spontaneity of the adsorption process. These values vary between -38.70 and -35.13 kJ mol^-1 depending on the temperature, which proves the physio- and chemisorption mechanisms. The reduction in K _ads values with T can be attributed to the desorption of some DMAB molecules from the electrode surface. Theoretical quantum computation confirms the adsorption of the DMAB compound in concurrence with the data obtained by practical techniques.

The adsorption of SO₂, NO₂, and NH₃ toxic gases on Al₂₄N₂₄ and Al₂₄N₂₃C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al₂₄N₂₄ nanocage increases the adsorption energies for SO₂ and NO₂ gases while decreasing the adsorption energy of NH₃ gas. The ΔG for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al₂₄N₂₄ and Al₂₄N₂₃C nanocages are in general promising adsorbents for the removal of SO₂, NO₂, and NH₃ toxic gases. The Al₂₄N₂₄ and Al₂₄N₂₃C nanocages are ideal electronic materials.

The versatility of striped borophene (sB), β₁₂ borophene (β₁₂), and pristine graphene (GN) to adsorb π-systems was comparatively assessed using benzene (BNZ) and hexafluorobenzene (HFB) as electron-rich and electron-deficient aromatic π-systems, respectively. Using the density functional theory (DFT) method, the adsorption process of the π-systems on the investigated 2D sheets in the parallel configuration was observed to have proceeded more favorably than those in the vertical configuration. According to the observations of the Bader charge transfer analysis, the π-system∙∙∙sB complexes were generally recorded with the largest contributions of charge transfer, followed by the π-system∙∙∙β₁₂ and ∙∙∙GN complexes. The band structures of the pure sheets signaled the metallic and semiconductor characters of the sB/β₁₂ and GN surfaces, respectively. In the parallel configuration, the adsorption of both BNZ and HFB showed more valence and conduction bands compared to the adsorption in the vertical configuration, revealing the prominent preferentiality of the anterior configuration. The density-of-states (DOSs) results also affirmed that the adsorption process of the BNZ and HFB on the surface of the investigated 2D sheets increased their electrical properties. In all instances, the sB and β₁₂ surfaces demonstrated higher adsorptivity towards the BNZ and HFB than the GN analog. The findings of this work could make a significant contribution to the deep understanding of the adsorption behavior of aromatic π-systems toward 2D nanomaterials, leading, in turn, to their development of a wide range of applications.