WS-Graphene van der Waals Heterostructure as Promising Anode Material for Lithium-Ion Batteries: A First-Principles Approach.

In this work, we report the results of density functional theory (DFT) calculations on a van der Waals (VdW) heterostructure formed by vertically stacking single-layers of tungsten disulfide and graphene (WS2/graphene) for use as an anode material in lithium-ion batteries (LIBs). The electronic properties of the heterostructure reveal that the graphene layer improves the electronic conductivity of this hybrid system. Phonon calculations demonstrate that the WS2/graphene heterostructure is dynamically stable.

Constructing electrospun spinel NiFeO nanofibers decorated with palladium ions as nanosheets heterostructure: boosting electrocatalytic activity of HER in alkaline water electrolysis.

The development of efficient electrocatalysts for the water splitting process and understanding their fundamental catalytic mechanisms are highly essential to achieving high performance in energy conversion technologies. Herein, we have synthesised spinel nickel ferrite nanofibers (NiFeO-NFs) an electrospinning (ES) method followed by a carbonization process. The resultant fiber was subjected to electrocatalytic water splitting reactions in alkaline medium.

Enhancing Hydrogen Evolution Reaction Activities of 2H-Phase VS Layers with Palladium Nanoparticles.

Effective hydrogen (H) production with surface engineering of less active catalysts by an innovative approach is followed here. In this work, a non-noble 2H phase of VS layers, which showed poor activity for hydrogen evolution reaction (HER) in 0.5 M HSO, was made highly active by decorating palladium (Pd) nanoparticles (NPs) over VS layers.

Atomic and electronic structure of solids of GeBrPN, GeIPN, SnClPN, SnBrPN and SnIPN inorganic double helices: a first principles study.

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling ABPN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices. The calculations have been performed using a generalized gradient approximation for the exchange-correlation functional and including van der Waals interactions. Our results show that the double helices crystallize in a monoclinic lattice with van der Waals type weak interactions between the double helices.