Electronic-Structure Transformation of Platinum-Rich Nanowires as Efficient Electrocatalyst for Overall Water Splitting.

Platinum (Pt) has been widely used as cathodic electrocatalysts for the hydrogen evolution reaction (HER) but unfortunately neglected as an anodic electrocatalyst for the oxygen evolution reaction (OER) due to excessively strong bonding with oxygen species in water splitting electrolyzers. Herein we report that fine control over the electronic-structure and local-coordination environment of Pt-rich PtPbCu nanowires (NWs) by doping of iridium (Ir) lowers the overpotential of the OER and simultaneously suppresses the overoxidation of Pt in IrPtPbCu NWs during water electrolysis. In light of the one-dimensional morphology featured with atomically dispersed IrO species and electronically modulated Pt-sites, the IrPtPbCu NWs exhibit an enhanced OER (175 mV at 10 mA cm) and HER (25 mV at 10 mA cm) electrocatalytic performance in acidic media and yield a high turnover frequency.

In Situ Growth of Interfacially Nanoengineered 2D-2D WS/TiCT MXene for the Enhanced Performance of Hydrogen Evolution Reactions.

In line with current research goals involving water splitting for hydrogen production, this work aims to develop a noble-metal-free electrocatalyst for a superior hydrogen evolution reaction (HER). A single-step interfacial activation of TiCT MXene layers was employed by uniformly growing embedded WS two-dimensional (2D) nanopetal-like sheets through a facile solvothermal method. We exploited the interactions between WS nanopetals and TiCT nanolayers to enhance HER performance.

Effect of Selective Metallic Defects on Catalytic Performance of Alloy Nanosheets.

Defects in the crystal structure of nanomaterials are important for their diverse applications. As, defects in 2D framework allow surface confinement effects, efficient molecular accessibility, high surface-area to volume-ratio and lead to higher catalytic activity, but it is challenging to expose defects of specific metal on the surface of 2D alloy and find the correlation between defective structure and electrocatalytic properties with atomic precision. Herein, the work paves the way for the controlled synthesis of ultrathin porous Ir-Cu nanosheets (NSs) with selectively iridium (Ir) rich defects to boost their performance for acidic oxygen evolution reaction (OER).

Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study.

In the present quantum chemical investigation, we predict several novel transition metal complexes which are designed using tridentate ONO donor type Schiff base ligand (2-((E)-((Z)-4-hydroxypent-3-en-2-ylidene) amino) phenol). The stable molecular geometries of newly designed metal complexes are obtained using density functional theory (DFT) methods. Several properties including geometrical parameters, energies of frontier molecular orbitals (FMOs), and interaction energies are calculated for optimized metal complexes.

Facile synthesis of g-CN/CeO/FeO nanosheets for DFT supported visible photocatalysis of 2-Chlorophenol.

Visible light active g-CN/CeO/FeO ternary composite nanosheets were fabricated by facile co-precipitation routes. The density functional theory (DFT) computations investigated changes in geometry and electronic character of g-CN with CeO and FeO addition. Chemical and surface characterizations were explored with XRD, XPS, SEM, TEM, PL, DRS and Raman measurements.