Direct growth of three-dimensional nanoflower-like structures from flat metal surfaces.

Here we report on a facile top-down approach for the direct growth of Co3O4 hierarchical nanoflowers from a bulk Co surface via chemical etching and thermal annealing. The effect of the annealing temperature was investigated, showing that amorphous Co3O4 was formed at 250 °C, while crystalline Co3O4 with notable oxygen vacancies was created at 550 °C. The formed 3D nanostructures exhibited excellent oxygen evolution reaction (OER) activities with a low overpotential of 0.34 V at 10 mA cm-2 and high durability. The proposed novel approach was further demonstrated by the direct growth of 3D NiO and CuO nanostructures on Ni and Cu substrates.

Quantitative structure-property relationship of the photoelectrochemical oxidation of phenolic pollutants at modified nanoporous titanium oxide using supervised machine learning.

Here we report on an advanced photoelectrochemical (PEC) oxidation of 22 phenolic pollutants based on modified nanoporous TiO2, which was directly grown on a titanium substrate electrochemically. Their degradation rate constants were experimentally determined and their physicochemical properties were computaionally calculated. The quantitative structure-property relationship (QSPR) was elucidated by employing multiple linear regression (MLR) method. A supervised machine learning approach was employed to build QSPR models. The high predictive abilities of the QSPR model were validated via leave-one-out (LOO) method and a strict regimen of statistical validation tests. The significant descriptors identified in the QSPR Model for the phenolic compounds were also assessed using a typical dye pollutant Rhodamine B, further confirming the high effectiveness and predictability of the optimized model. Our study has shown that the integrated effect of the structural, hydrophobic and topological properties along with electronic property should be considered in order to design an efficient PEC catalytic approach for environmental applications.

Shape-controlled synthesis of Co3O4 for enhanced electrocatalysis of the oxygen evolution reaction.

A facile two-step synthesis of 1D nanorod, 2D nanosheet, and 3D nanocube-shaped Co3O4 was demonstrated. The formed 1D, 2D, and 3D Co3O4 were systematically probed using a structure sensitive electrochemical oxygen evolution reaction (OER), revealing that the 2D nanosheets exhibited higher catalytic activities in contrast to the 1D and 3D Co3O4, due to their high electrochemically active surface area and rich oxygen deficiencies. This study also showed that there was a tradeoff between the 2D and 3D Co3O4 in terms of OER activity and stability.

Electrochemical oxidation of 4-chlorophenol for wastewater treatment using highly active UV treated TiO2 nanotubes.

In the present work, we report on a facile UV treatment approach for enhancing the electrocatalytic activity of TiO2 nanotubes. The TiO2 nanotubes were prepared using an anodization oxidation method by applying a voltage of 40 V for 8 h in a DMSO + 2% HF solution, and further treated under UV light irradiation. Compared with Pt and untreated TiO2 nanotubes, the UV treated electrode exhibited a superior electrocatalytic activity toward the oxidation of 4-chlorophenol (4-ClPh). The effects of current density and temperature on the electrochemical oxidation of the 4-ClPh were also systematically investigated. The high electrocatalytic activity of the UV treated TiO2 nanotubes was further confirmed by the electrochemical oxidation of other persistent organic pollutants including phenol, 2-, 3-, 4-nitrophenol, and 4-aminophenol. The total organic carbon (TOC) analysis revealed that over 90% 4-ClPh was removed when the UV treated TiO2 electrode was employed and the rate constant was 16 times faster than that of the untreated TiO2 electrode; whereas only 60% 4-ClPh was eliminated at the Pt electrode under the same conditions. This dramatically improved electrocatalytic activity might be attributed to the enhanced donor density, conductivity, and high overpotential for oxygen evolution. Our results demonstrated that the application of the UV treatment to the TiO2 nanotubes enhanced their electrochemical activity and energy consumption efficiency significantly, which is highly desirable for the abatement of persistent organic pollutants.

QSAR studies on peptide alpha-ketoamides and alpha-ketohydroxamate derivatives as calpain I inhibitors.

Quantitative Structure Activity Relationship (QSAR) studies were conducted on 34 peptide alpha-ketoamide and alpha-ketohydroxamate derivatives of Calpain I using multiple linear regression (MLR) procedure. The activity contributions of these compounds were determined from regression equation and the validation procedures that analyze the predictive ability of QSAR models were described. Among forty six descriptors that were considered in generating the QSAR model, three descriptors such as LogP, Heat of formation and HOMO resulted in a statistically significant model with 0.877 r(2) and 0.937 q(2) respectively. The inter-correlation between descriptors was 0.42. The proposed QSAR model indicates an increase in logP value increases hydrophobicity in order to achieve cellular permeability and an increase in heat of formation as well as decrease in HOMO energy favors better binding and activity towards development of potent calpain I inhibitors.