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Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…

Novel compound comprising of Li2FexMn(1-x)SiO4/MWCNT were prepared by using Sol-Gel technique. In this study, improved electrochemical properties are observed by substituting Fe to replace Mn. and further multiwalled carbon nano tubes are…

Graphite has been reported to have anion as well as cation intercalation capacities as both cathode and anode host materials for the dual ion battery. In this work, we study the intercalation of bis(trifluoromethanesulfonyl) imide (TFSI)…

We report the electrochemical sodium-ion kiinetics and distribution of relaxation time (DRT) analysis of a newly designed mixed polyanionic NaFe$_{1.6}$V$_{0.4}$(PO$_{4}$)(SO$_{4}$)$_{2}$@CNT composite as a cathode. The specific capacity of…

Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known…

We evaluated for the first time the use of nanostructured layered perovskites of formulae LnBaCo2O6-d with Ln = Sm and Gd (SBCO and GBCO, respetively) as SOFC cathodes, finding promising electrochemical properties in the intermediate…

Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…

Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy…

In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…

Mg batteries utilizing a Mg metal anode with a high-voltage intercalation cathode define a potential pathway toward energy storage with high energy density. However, the realization of Mg batteries is plagued by the instability of existing…

Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…

Exploration of new dielectrics with large capacitive coupling is an essential topic in modern electronics when conventional dielectrics suffer from the leakage issue near breakdown limit. To address this looming challenge, we demonstrate…

Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…

Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…

Carbon fiber composite can be a potential candidate for replacing metal-based battery enclosures of current electric vehicles (E.V.s) owing to its better strength-to-weight ratio and corrosion resistance. However, the strength of carbon…

Honeycomb layered oxides are a novel class of nanostructured materials comprising alkali or alkaline earth metals intercalated into transition metal slabs. The intricate honeycomb architecture and layered framework endows this family of…

In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…

Based on genetic evolution algorithm, universal structure predictor USPEX assists to explore the most stable structure from Na+ substituting Ca2+ under variable concentration, for p type transparent conductive oxide application. The study…

Inspired by a freshly synthesized two-dimensional biphenylene carbon network, which features a captivating combination of hexagonal, square, and octagonal rings, we explored a similar biphenylene network composed of boron, carbon, and…

Hybrid materials, which combine inorganic and molecular components, often exhibit structural flexibility that enables unusual functional responses. Among them, Prussian blue analogues (PBAs) are a promising class for post-lithium battery…