Application of metal-organic framework materials in supercapacitors

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 113, P. 115535 - 115535

Published: Feb. 8, 2025

Language: Английский

---

Scavenging Energy and Information through Dynamically Regulating the Electrical Double Layer

Advanced Functional Materials, Journal Year: 2024, Volume and Issue: unknown

Published: May 7, 2024

Abstract The electrical double layer (EDL) between solids and liquids serves as the primary interface for ionic‐electronic coupling is pivotal in nanoscale phenomena, governing electric field effects, ion transport, surface interactions, etc. Dynamically regulating EDL through mechanical or electrostatic methods can influence charge carrier behavior, thereby impacting energy scavenging storage processes. This regulation enabled efficient by ionic migration optimizing concentration at interface, presenting a novel avenue to achieve information flow. Here, various devices dynamically are systematically reviewed. They classified into three groups distribution movement of carriers throughout entire EDL, diffuse layer, Debye length range. review provided comprehensive overview operating principles, influencing factors, output characteristics, typical applications, along with discussion on future challenges. holistic examination offers researchers valuable insights evaluating their applicability scenarios.

Language: Английский

---

Energy-related contaminants in subterranean waterbodies: The role of geocolloids on facilitated and hindered transport

Next Sustainability, Journal Year: 2025, Volume and Issue: 6, P. 100094 - 100094

Published: Jan. 1, 2025

Language: Английский

---

Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces

Nature Communications, Journal Year: 2024, Volume and Issue: 15(1)

Published: Nov. 26, 2024

The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations the microscopic-level understanding of EDL have been a major bottleneck controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel molecular-scale picture prototypical anatase TiO2-electrolyte interface under various pH conditions. Our large-scale simulations, capable capturing dissociation/recombination reactions electrolytic proton transport, provide unprecedented insights into detailed structure EDL. Moreover, larger capacitance basic relative acidic conditions, originating from higher affinity cations for oxide surface, is found give rise distinct charging mechanisms on negative positive surfaces. results are validated by agreement between computed experimental data. Microscopic key optimizing splitting batteries. Here, authors report insight with initio that agrees available experiments.

Language: Английский

---

Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 16(25), P. 32169 - 32188

Published: June 11, 2024

Offering a compelling combination of safety and cost-effectiveness, water-in-salt (WiS) electrolytes have emerged as promising frontiers in energy storage technology. Still, there is strong demand for research development efforts to make these ripe commercialization. Here, we present first-principles-based molecular dynamics (MD) study addressing detail the properties sodium triflate WiS electrolyte Na-ion batteries. We developed workflow based on machine learning (ML) potential derived from ab initio MD simulations. As ML potentials are typically restricted interpolation data points training set hardly any predictive properties, subsequently optimize classical force field physics principles ensure broad applicability high performance. Performing analyzing detailed simulations, identify several very but also indicate some stability challenges associated with its use battery electrolyte.

Language: Английский

---

Parameter-Fitting-Free Continuum Modeling of Electric Double Layer in Aqueous Electrolyte

Journal of Chemical Theory and Computation, Journal Year: 2024, Volume and Issue: 20(14), P. 6184 - 6196

Published: July 5, 2024

Electric double layers (EDLs) play fundamental roles in various electrochemical processes. Despite the extensive history of EDL modeling, there remain challenges accurate prediction its structure without expensive computation. Herein, we propose a predictive multiscale continuum model that eliminates need for parameter fitting. This computes distribution electrostatic potential, electron density, and species' concentrations by taking extremum total grand potential system. The includes microscopic interactions are newly introduced this work: polarization solvation shells, interaction parallel plane toward electrode, ion-size-dependent entropy. parameters identify electrode electrolyte materials obtained from independent experiments literature. reproduces trends experimental differential capacitance with multiple nonadsorbing (Ag(110) NaF, Ag(110) NaClO4, Hg NaF), which verifies accuracy predictiveness rationalizes observed values to be due changes stability. However, our calculation on Pt(111) KClO4 suggests incorporation electrode/ion-specific interactions. Sensitivity analyses confirmed effective ion radius, valence, electrode's Wigner–Seitz bulk modulus significant material properties control structure. Overall, framework findings provide insights into structures capability at low computational cost.

Language: Английский

---

Electrostatics, Hydration, and Chemical Equilibria at Charged Monolayers on Water

Chemical Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 11, 2025

The chemistry and physics of soft matter interfaces, especially aqueous–organic are centrally important to many areas science technology. Often, the thermodynamics, kinetics, selectivity reactions modified at interfaces. Here, we review electrostatics hydration charged monolayers on water their influence interfacial chemical equilibria. First, provide an understanding interfaces as a conceptual continuation solvation shell small molecules, along with recent relevant experimental work. Then, summary models for describing aqueous While will discuss range new developments, our focus be systems where surface is controllable by choice relatively simple insoluble surfactants. New insights into molecular structure double layer, particular attention knowledge gained from spectroscopy reviewed. Our approach familiarize reader models, followed discussion further complexity explaining phenomena. Experiments that test limits such also discussed. Finally, outlook engineering environment tailored reactivity, anticipated advancements potentials impacts.

Language: Английский

---

Transition-State-Dependent Spontaneous Generation of Reactive Oxygen Species by Aβ Assemblies Encodes a Self-Regulated Positive Feedback Loop for Aggregate Formation

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 25, 2025

Amyloid-β (Aβ) peptides exhibit distinct biological activities across multiple physical length scales, including monomers, oligomers, and fibrils. The transition from Aβ monomers to pathological aggregates correlates with the emergence of chemical toxicity, which plays a critical role in progression neurodegenerative disorders. However, relationship between state assemblies their toxicity remains poorly understood. Here, we show that can spontaneously generate reactive oxygen species (ROS) through transition-state-specific inherent nonenzymatic redox activity. During initial intermediate oligomers or condensates final fibrils, interfacial electrochemical environments emerge vary at liquid–liquid liquid–solid interfaces. Determined by vibrational Stark effect using electronic pre-resonance stimulated Raman scattering microscopy, field such is on order 10 MV/cm. Interfacial activity, depends state, modulate spontaneous oxidation hydroxide anions, leads formation hydroxyl radicals. Interestingly, this activity modifies composition establishes self-regulated positive feedback loop accelerates aggregation promotes fibril formation, represents new functioning mechanism beyond cross-linking. Leveraging mechanistic insight, identified small molecules capable disrupting scavenging radicals perturbing interface, thereby inhibiting formation. Our findings provide model neurotoxicity reveal interfaces modulating dynamics biomolecular assemblies. These results offer novel framework for therapeutic intervention Alzheimer's disease related

Language: Английский

---

Fundamentals, Advances and Perspectives in Designing Eutectic Electrolytes for Zinc-Ion Secondary Batteries

ACS Nano, Journal Year: 2025, Volume and Issue: unknown

Published: March 6, 2025

Zinc-ion secondary batteries have been competitive candidates since the "post-lithium-ion" era for grid-scale energy storage, owing to their plausible security, high theoretical capacity, plentiful resources, and environment friendliness. However, many encumbrances like notorious parasitic reactions Zn dendrite growth hinder development of zinc-ion remarkably. Faced with these challenges, eutectic electrolytes aroused notable attention by virtue feasible synthesis tunability. This review discusses definition advanced functionalities in detail divides them into nonaqueous, aqueous, solid-state regard state component electrolytes. In particular, corresponding chemistry concerning solvation structure regulation, electric double layer (EDL) structure, solid-electrolyte interface (SEI) charge/ion transport mechanism is systematically elucidated a deeper understanding Moreover, remaining limitations further are discussed electrolyte design extended applications.

Language: Английский

---

What does an ion feel at the electrochemical interface? Revisiting electrosorption through nonlocal electrostatics

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(11)

Published: March 17, 2025

The traditional Gouy–Chapman–Stern theory has been effective in explaining the behavior of dilute electrolytes electrical double layer but falls short when it comes to describing how ions behave at metal/electrolyte interface. This is because overlooks key factors such as molecular structure water interface and effects electron screening metal. To address these gaps, we revisit ion adsorption approach combines method images with a field-theoretic framework for metals described by Thomas–Fermi model. Nonlocal polarization correlations are first-order gradient expansion Landau free energy functional. Unlike earlier approaches that relied on “specular reflection approximation,” our provides less constrained way handle complex electrostatic boundary conditions Analyzing test charge near interface, an minimum found. depends metal’s properties overall potential drop across layer. In addition, alignment dipoles creates asymmetry experienced positively negatively charged ions. Finally, derived expression electrosorption isotherm both distribution lateral interactions between charges along Our findings highlight interfacial can drive processes underpotential deposition creating favorable adsorption.

Language: Английский

---