New QSPR model for prediction of corrosion inhibition using conceptual density functional theory.

The relationship between structure and corrosion inhibition of a series of twenty-eight quinoline and pyridine derivatives has been established through the investigation of quantum descriptors calculated with PBE/6-311 +  + G** method. A quantitative structure-property relationship (QSPR) model was obtained by examining these descriptors using a genetic algorithm approximation method based on a multiple linear regression analysis. The results indicate that the efficiency of corrosion inhibitors is strongly associated with hardness (η), minimal electrostatic potential (ESP), and volume (V) descriptors.

CO2 Activation and Methanol Synthesis on Novel Au/TiC and Cu/TiC Catalysts.

Small Cu and Au particles in contact with a TiC(001) surface undergo a charge polarization that makes them very active for CO2 activation and the catalytic synthesis of methanol. The binding energy of CO2 on these systems is in the range of 0.6 to 1.

Role of Au-C interactions on the catalytic activity of au nanoparticles supported on TiC(001) toward molecular oxygen dissociation.

High-resolution photoemission and density functional calculations on realistic slab surface models were used to study the interaction and subsequent dissociation of O(2) with Au nanoparticles supported on TiC(001). The photoemission results indicate that at 150 K O(2) adsorbs molecularly on the supported gold nanoparticles, and upon heating to temperatures above 200 K the O(2) --> 2O reaction takes place with migration of atomic oxygen to the TiC(001) substrate. The addition of Au to TiC(001) substantially enhances the rate of O(2) dissociation at room temperature.