In the first part of this study, the selec‎tive hydrogenation of phenol to cyclohexanone using PdX%/TiO₂ photocatalyst under visible light irradiation was investigated. During catalyst preparation, parameters such as the type of light used during metal deposition, calcination temperature, number of calcination cycles, an‎d metal loading percentage were examined. The Pd5%/TiO₂ catalyst that was calcined twice at 350℃ was identified as the optimal catalyst. Water was used as the solvent, an‎d sodium formate served as the hydrogen source. The amounts of catalyst an‎d sodium formate, reaction time, catalyst type, an‎d the ratio of sodium formate to formic acid were optimized. Finally, the optimal conditions were determined as 0.1 g phenol, 0.1 g catalyst, 0.2 g sodium formate, an‎d 10 mL deionized water, which, under 16 hours of visible light irradiation, resulted in a 31% yield of cyclohexanone with complete (100%) selec‎tivity." In the second part of this study, to investigate the anticorrosion performance of two tautomeric forms of mercaptobenzothiazole (MBT) an‎d some of its substituted derivatives, the adsorption of these molecules was studied on the copper (1 1 1) surface via the DFT an‎d Conductor-like screening model. Adsorption behavior in both gas an‎d liquid phases across three orientations, including parallel, perpendicular-S, an‎d perpendicular-N. These investigated derivatives have electron-donating (OCH3 an‎d CH3) an‎d electron-withdrawing groups (NO2, CN, F, an‎d Cl). Significant quantum chemical descriptors, such as adsorption energy, EHOMO, ELUMO, Egap, fraction of electron transfer, softness, hardness, an‎d reactivity parameters like the Fukui function, Mulliken atomic charge, an‎d Density of States, were calculated to assess reactivity an‎d inhibition efficiency. According to outcomes, the thione isomers compounds exhibit stronger adsorption on the copper surface compared to the thiol tautomers. Also, both strong electron-donating an‎d electron-withdrawing groups enhance the adsorption strength an‎d inhibition efficiency. This increase in the adsorption energy of the electron-donating groups was attributed to the strengthening of electrostatic interactions induced by these substituents.

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معصومه جديدي نژاد , حسين توكل