Sharif Digital Repository

Titanium is a highly reactive metal with an inclination to compose with oxygen. In order to increase its corrosion resistance and application, therefore, a thin layer of titanium oxide is produced on the surface by chemical and electrochemical methods. In the present research, titanium has been anodized in 20 M of NaOH solution under potentiostatic conditions at constant voltages of 25 and 35 V. The microstructure of the anodic layers has been studied by the use of a Scanning Electron Microscope (SEM) and X-Ray Diffraction (XRD). The results indicated that the structure of the anodic layers is amorphous with low porosity and that thickness increases with an increase in anodizing voltage. The... 

Ab initio quantum chemical calculations at the density functional theory (DFT) level were performed on eight pyridine derivative molecules as corrosion inhibitors for iron in an acidic solution. In this regard, the geometry of the molecules were optimized using the B3LYP/6-31G method first, and then interactions of these optimized structures with the iron atom were explored using the B3LYP/LANL1MB method. Two modes of adsorption were considered, i.e., planar adsorption (P) via the pyridine ring and vertical adsorption (V) through a nitrogen atom. The interaction energy was minimized through the variation of the inhibitor molecule-iron atom distance. These minimum energy values, along with...