Porous graphdiynes are a new class of porous 2D materials with tunable electronic structures and various pore structures. They have potential applications as well-defined nanostructured electrodes can provide platforms for understanding energy storage mechanisms underlying supercapacitors. Herein, the effect stacking structure metallicity on such is investigated. Simulations reveal that supercapacitors based AB achieve both higher double-layer capacitance ionic conductivity than AA stacking....

Elucidating the charging mechanism plays an intrinsic and critical role in development of high-performance supercapacitors; however, a deep understanding how this varies under different rates remains challenging. In study, we investigate conductive metal–organic framework (c-MOF) electrodes ionic liquids, combining electrochemical quartz crystal microbalance constant-potential molecular dynamics simulations. Both experimental modeling results reveal transition ion adsorption desorption modes...

The development of supercapacitors is impeded by the unclear relationships between nanoporous electrode structures and electrochemical performance, primarily due to challenges in decoupling complex interdependencies various structural descriptors. While machine learning (ML) techniques offer a promising solution, their application hindered lack large, unified databases. Herein, constant-potential molecular simulation used construct supercapacitor database with hundreds metal-organic...

Molecular modeling has been considered indispensable in studying the energy storage of supercapacitors at atomistic level. The constant potential method (CPM) allows electric to be kept uniform electrode, which is essential for a realistic description charge repartition and dynamics process supercapacitors. However, previous CPM studies have limited potentiostatic mode. Although widely adopted experiments, galvanostatic mode rarely investigated simulations because lack effective methods....

Molecular dynamics (MD) simulations have become a powerful tool for investigating electrical double layers (EDLs), which play crucial role in various electrochemical devices. In this Review, we provide comprehensive overview of the techniques used MD EDL studies, with particular focus on methods describing electrode polarization, and examine principle behind these their varying applicability. The applications approaches supercapacitors, capacitive deionization, batteries, electric...

Abstract Conductive metal–organic frameworks (c‐MOFs) and ionic liquids (ILs) have emerged as auspicious combinations for high‐performance supercapacitors. However, the nanoconfinement from c‐MOFs high viscosity of ILs slow down charging process. This hindrance can, however, be resolved by adding solvent. Here, constant‐potential molecular simulations are performed to scrutinize solvent impact on charge storage dynamics MOF‐IL‐based Conditions >100% enhancement in capacity ≈6 times...

Abstract Conductive metal‐organic frameworks (c‐MOFs) have uniform, adjustable pore sizes and customizable functional groups excellent electrical conductivity, making them promising electrode materials for electrochemical energy storage. However, the synthesis of high crystallinity c‐MOFs remains a significant challenge. The purpose this review is to provide guidance emphasize their applications in field We begin with reviewing influence various reaction conditions on morphology, size,...

Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the structure, capacitance, and of electrical double layers (EDLs) at atomistic level. However, classical constant-potential method, relying on so-called ``fluctuating charges'' to keep electrode equipotential, overlooks quantum effects always underestimates EDL capacitance typical metal aqueous electrolyte interfaces. Here, we propose a constant potential method accounting electron spillover outermost...

Electrode performances of MgH2-LiBH4 composite materials for lithium-ion batteries have been studied using LiBH4 as the solid-state electrolyte, which shows a high reversible capacity 1650 mA h g(-1) with an extremely low polarization 0.05 V, durable cyclability and robust rate capability.

Poor oxidation stability of ether solvents at the cathode restricts use dilute electrolytes with conventional concentrations around 1 M in high-voltage, lithium-metal batteries. Here, we report an anion-adsorption approach to altering solvent environment within electrical double layer (EDL) by adding a small amount nitrate so that tolerance nitrate-containing is enhanced up 4.4 V (versus Li/Li+), leading complete compatibility high-voltage cathodes and exhibiting superior cycling stability....

A low-cost, fast, facile, green method, namely an ultrasound assisted approach, has been developed for the controlled synthesis of Cu2O–graphene hybrid nanomaterials. By protection graphene nanosheets, as-obtained anode material exhibited enhanced lithium ion battery performance.

High-performance computing (HPC) has become a state strategic technology in number of countries. One hypothesis is that HPC can accelerate biopharmaceutical innovation. Our experimental data demonstrate significantly innovation by employing molecular dynamics-based virtual screening (MDVS). Without using HPC, MDVS for 10K compound library with tens nanoseconds MD simulations requires years computer time. In contrast, the art be 600 times faster than an eight-core PC server typical drug...

Magnesium hydride, MgH2, a recently developed compound for lithium-ion batteries, is considered to be promising conversion-type negative electrode material due its high theoretical lithium storage capacity of over 2000 mA h g-1, suitable working potential, and relatively small volume expansion. Nevertheless, it suffers from unsatisfactory cyclability, poor reversibility, slow kinetics in conventional nonaqueous electrolyte systems, which greatly limit the practical application MgH2. In this...

The MgH2−LiBH4 system is one of the promising hydrogen storage materials. In this system, it was found that there a mutual interaction between two hydrides, but its detailed mechanism has not been clarified yet. work, we an "H-D" exchange MgD2 and LiBH4 during heating. IR absorption spectroscopy revealed peak "B-D" vibration appeared at 275 °C below melting point, indicating proceeded even in solid phases. desorption properties composite catalyst-doped MgH2 under inert gas were investigated...

TiH 2 was utilized as a negative electrode material for lithium ion battery by using LiBH 4 solid electrolyte.High reversibility of the conversion reaction successfully obtained in this work.The favorable electrochemical properties such robust cyclic and rate performances were reported rst time, which are superior to previous report means conventional organic liquid electrolyte system.It can be considered promising candidate lithium-ion batteries.

ABSTRACT Molecular dynamics (MD) simulations have become a powerful tool for studying double‐layer systems, offering atomistic insights into their equilibrium properties and dynamic behaviors. These significantly advanced the understanding of key electrochemical mechanisms design devices. However, challenges remain in aligning with complexities realistic applications. In this perspectiv, we highlight critical areas enhancing realism MD simulations, including refining methods representing...