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.

Rational Design of Highly Efficient Perovskite Hydroxide for Electrocatalytic Water Oxidation.

The production of hydrogen from ecofriendly renewable technologies like water electrolysis and fuel cells involves oxygen evolution reaction (OER), which plays a major role, but the slow kinetics of OER is a bottleneck of commercialization of such technologies. Herein, we have reported the formation of an efficient OER catalyst from SnCo(OH) (SCH) by leaching of Sn atoms during electrochemical OER studies. According to density functional theory calculations, adsorption of OH* species on Sn atoms is energetically more favorable than that of Co atoms, and as a result, highly active CoOOH is generated by leaching of Sn atoms from surface layers.

Computational Approach To Reveal the Structural Stability and Electronic Properties of Lithiated M/CNT (M = Si, Ge) Nanocomposites as Anodes for Lithium-Ion Batteries.

This work is motivated to explore the structural stability and electronic and electrochemical properties of nanocomposites of MLi (M = Si and Ge)-carbon nanotube (CNT) by employing first-principles density functional theory calculations. By analyzing the structural stability of various MLi ( = 0-10) clusters, it is revealed that a tetrahedron-shaped MLi Zintl cluster is found to be highly stable. Our study on the interaction between the lithiated clusters and CNT illustrates that the charge transfer from the former to latter plays a pivotal role in stabilizing these nanocomposites.

Atomic structure and electronic properties of ABXY (A = Si-Pb, B = Cl-I, and XY = PN and SiS) inorganic double helices: first principles calculations.

We study the structural stability and electronic properties of new classes of DNA-like inorganic double helices of the type A2B2XY (A = Si-Pb, B = Cl-I, and XY = PN and SiS) by employing first principles density functional theory (DFT) calculations including van der Waals interactions. In these quaternary double helices PN or SiS forms the inner helix while the AB helix wraps around the inner helix and the two are interconnected. We find that the bromides and iodides of Ge, Sn, and Pb as well as Pb2Cl2PN form structurally stable double helices while Ge2I2SiS as well as bromides and iodides of Sn and Pb have stable double helices.