Biomimetic CO hydration activity of boronic acids.

Inspired by the recent experimental reports on boron containing compounds to be active and biomimetic for carbon capture, we report the mechanistic details of CO2 hydration activities of boronic acids using density functional theory calculations. Four boronic acids were analyzed, viz., [3-methyl-6-(1H-pyrazol-1-yl)phenyl]boronic acid, 3-aminophenylboronic acid, 2,6-dibromophenylboronic acid and 2,6-bis(trifluoromethyl)phenylboronic acid.

On interaction of arginine, cysteine and guanine with a nano-TiO cluster.

Nanoscopic properties of TiO augmented with its physicochemical properties and biocompatibility make it a material interest in the biomedical field. Efficient methods to design of such materials require a thorough understanding of associated nano-bio interfaces. In the present study, density functional theory calculations were performed to study the interactions of arginine, cysteine and guanine with a nano-TiO cluster.

On the stability of hydroxyl groups on substituted titania.

The present study reports the stability of hydroxyl groups involving the surface coordinated oxygens of Pd,C,N-doped, and Pd/C and Pd/N-codoped anatase TiO, probed using DFT calculations. Two unique surface planes, (001) and (100), were chosen for the analysis of the stability of hydroxyl groups and their activities were studied by net oxygen activation analysis. The hydroxyl group formation energies ranged between -6.

Computational insights into crystal plane dependence of thermal activity of anion (C and N)-substituted titania.

Geometry optimizations of anion (C and N) doped anatase TiO were carried out by using DFT+U calculations. Various anion vacancy sites were examined to study the synergistic effects of anion doping accompanied with anion vacancy formation on lattice oxygen activation. Two non-identical crystal planes (0 0 1) and (1 0 0) were chosen for C and N substitutions.