☆ 4.8 Article

Modelling electrified microporous carbon/electrolyte electrochemical interface and unraveling charge storage mechanism by machine learning accelerated molecular dynamics

ENERGY STORAGE MATERIALS (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Unraveling the mechanisms of wider negative voltage window in single-layer graphene/DMSO-H2O hybrid electrolyte interface by the theoretical study of the sodium-ion solvation sheath interfacial model

Yifeng Zhang et al.

Summary: Graphene is a promising electrode material for electrical double-layer capacitors, but the dominant hydrogen evolution reaction (HER) in the negative voltage window limits the energy density. Introducing a co-solvent electrolyte of dimethyl sulfoxide (DMSO) in water has been shown to suppress HER, but the role of DMSO in expanding the negative voltage window needs further explanation. Using molecular dynamics simulations, we found that DMSO replaces part of water molecules on the electrode surface, leading to a passivation layer that reduces HER activity. The amount of Na center dot H2O, which exhibits high HER activity, is related to the operating negative voltage window. Our work provides new insights into the mechanism of co-solvent electrolyte in expanding the negative voltage window.

ENERGY STORAGE MATERIALS (2023)

Add to Collection

Article Chemistry, Multidisciplinary

Harmonizing Graphene Laminate Spacing and Zinc-Ion Solvated Structure toward Efficient Compact Capacitive Charge Storage

Jinrong Luo et al.

Summary: This study constructs an aqueous Zn-ion hybrid capacitor (ZIHC) by optimizing the interlayer spacing of the laminate graphene film and the Zn-ion solvation structure. The resulting ZIHC demonstrates excellent cycling lifespan and capacitance performance. The quasi-solid-state ZIHC achieves outstanding areal capacitance and good mechanical flexibility for practical wearable applications.

ADVANCED FUNCTIONAL MATERIALS (2022)

Add to Collection

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Add to Collection

Article Energy & Fuels

Continuous transition from double-layer to Faradaic charge storage in confined electrolytes

Simon Fleischmann et al.

Summary: This article proposes that electrochemical charge storage in a confined space can transition between electrostatic adsorption and Faradaic intercalation depending on the extent of ion solvation and ion-host interaction. The understanding of electrosorption in porous and layered materials requires a nuanced view of the capacitive mechanism due to electrolyte confinement. The continuum between double-layer capacitance and Faradaic intercalation is dependent on the specific confinement microenvironment.

NATURE ENERGY (2022)

Add to Collection

Article Chemistry, Physical

Understanding the relationship between the geometrical structure of interfacial water and operating voltage window in graphene and nitrogen-doped graphene-based supercapacitors

Yifeng Zhang et al.

Summary: Understanding the interaction between electrode and electrolyte interface is essential for electrochemical energy storage devices. This study focuses on the graphene/aqueous electrolyte interface and reveals the relationship between the response of interfacial water molecules and the operating voltage window. It is found that nitrogen dopants can effectively broaden the negative voltage window, providing new insights and strategies for improving the electrochemical performance of electrochemical double-layer capacitors.

CARBON (2022)

Add to Collection

Article Chemistry, Physical

Cation/anion with co-solvation type high-voltage aqueous electrolyte enabled by strong hydrogen bonding

Ruilin Hou et al.

Summary: Based on the high charge density and high electro-negativity of halogen anions, a new high-voltage aqueous electrolyte is proposed in this study. The strong hydrogen bonds between the halogen anions and water molecules enable high conductivity and a wider electrochemical stability window.

NANO ENERGY (2022)

Add to Collection

Review Chemistry, Multidisciplinary

Electrolyte Solvation Structure Design for Sodium Ion Batteries

Zhengnan Tian et al.

Summary: This article provides a systematic survey of the solvation structure of electrolytes in sodium ion batteries (SIBs) and elucidates their impact on electrochemical performance. The key driving forces of solvation structure formation and recent advances in adjusting SIB solvation structures are discussed in detail. This review is believed to provide new insights into electrolyte optimization strategies for high-performance SIBs and other emerging battery systems.

ADVANCED SCIENCE (2022)

Add to Collection

Article Chemistry, Physical

Resolving the odd-even oscillation of water dissociation at rutile TiO2(110)-water interface by machine learning accelerated molecular dynamics

Yong-Bin Zhuang et al.

Summary: Researchers used Machine Learning accelerated Molecular Dynamics (MLMD) simulations to study the dissociation behavior of water on different thicknesses of aqueous rutile TiO2(110) surfaces. The results showed that the dissociation degree of surface water oscillated with the slab thickness and converged to a lower value as the thickness increased. By comparing the dissociation free energy and dissociation total energy, it was found that the full solvation of the interfaces suppressed surface water dissociation. Additionally, the machine learning model trained on a dataset of five trilayer TiO2 exhibited good transferability to other slab thicknesses and accurately captured the oscillating behavior of surface water dissociation.

JOURNAL OF CHEMICAL PHYSICS (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Metal Affinity of Support Dictates Sintering of Gold Catalysts

Jin-Cheng Liu et al.

Summary: The dynamic interactions between gold nanoparticles and various supports are revealed, and it is found that gold nanoparticles on ceria have a smaller contact angle and are less mobile compared to those on amorphous silica. Metal affinity is attributed to the mobility of small nanoparticles. This study is important for understanding sintering and deactivation of heterogeneous catalysts.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Add to Collection

Article Multidisciplinary Sciences

Critical role of water structure around interlayer ions for ion storage in layered double hydroxides

Tomohito Sudare et al.

Summary: This study demonstrates that the structure of water is sensitive to the configuration of ions in the nanoconfinement and governs ion storage in layered materials. The researchers found that decreasing the filling density effectively facilitates the 2D hydrogen-bond networking structure in water around interlayer ions, resulting in a high storage capacity.

NATURE COMMUNICATIONS (2022)

Add to Collection

Article Chemistry, Physical

Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance

El Hassane Lahrar et al.

Summary: In this study, molecular simulations were used to demonstrate that carbon electrodes with a more ordered structure and a well defined pore size exhibit higher capacitance compared to those with a more disordered structure and a broader pore size distribution. This is attributed to the larger quantities and higher confinement of ions adsorbed in the ordered carbon, which favor better charge separation. This work opens the door to computationally tractable screening strategies for supercapacitors.

JOURNAL OF CHEMICAL PHYSICS (2021)

Add to Collection

Article Multidisciplinary Sciences

In situ Raman spectroscopy reveals the structure and dissociation of interfacial water

Yao-Hui Wang et al.

Summary: Interfacial water consists of hydrogen-bonded water and Na center dot H2O, its structure changes at hydrogen evolution reaction (HER) potentials, and when structurally ordered it aids interfacial electron transfer, resulting in higher HER rates.

NATURE (2021)

Add to Collection

Review Chemistry, Physical

Solvent Co-intercalation: An Emerging Mechanism in Li-, Na-, and K-Ion Capacitors

Madhusoodhanan Lathika Divya et al.

Summary: This review summarizes the significant advances in co-intercalation chemistry and research progress in MICs with a graphite anode and activated carbon cathodes. The progress indicates high-performance hybrid-ion capacitors with high power capability and fast reaction kinetics, although there is a need to find methods to improve the energy-storage capability of such MICs to realize their commercial reality.

ACS ENERGY LETTERS (2021)

Add to Collection

Article Chemistry, Physical

Effects of interlayer confinement and hydration on capacitive charge storage in birnessite

Shelby Boyd et al.

Summary: Nanostructured birnessite demonstrates high specific capacitance and ideal capacitive behavior in aqueous electrolytes, making it a promising electrode material for low-cost, high-power energy storage devices. Capacitive charge storage in birnessite is governed by interlayer cation intercalation, facilitated by the presence of nanoconfined interlayer structural water mediating interactions between the intercalated cation and the birnessite host, resulting in minimal structural changes.

NATURE MATERIALS (2021)

Add to Collection

Article Computer Science, Interdisciplinary Applications

DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models

Yuzhi Zhang et al.

COMPUTER PHYSICS COMMUNICATIONS (2020)

Add to Collection

Review Chemistry, Physical

Perspectives for electrochemical capacitors and related devices

Patrice Simon et al.

NATURE MATERIALS (2020)

Add to Collection

Review Materials Science, Multidisciplinary

Perspective on High-Energy Carbon-Based Supercapacitors

Qingyun Dou et al.

ENERGY & ENVIRONMENTAL MATERIALS (2020)

Add to Collection

Review Chemistry, Physical

Synthesis Strategies of Porous Carbon for Supercapacitor Applications

Jian Yin et al.

SMALL METHODS (2020)

Add to Collection

Article Chemistry, Physical

In situ probing electrified interfacial water structures at atomically flat surfaces

Chao-Yu Li et al.

NATURE MATERIALS (2019)

Add to Collection

Article Multidisciplinary Sciences

Optimal transport and colossal ionic mechano-conductance in graphene crown ethers

Subin Sahu et al.

SCIENCE ADVANCES (2019)

Add to Collection

Article Multidisciplinary Sciences

Specific ion effects at graphitic interfaces

Cheng Zhan et al.

NATURE COMMUNICATIONS (2019)

Add to Collection

Review Chemistry, Physical

Carbon materials for high-voltage supercapacitors

Ching-Fang Liu et al.

CARBON (2019)

Add to Collection

Article Chemistry, Physical

Effect of the carbon microporous structure on the capacitance of aqueous supercapacitors

Nidhal Ganfoud et al.

ENERGY STORAGE MATERIALS (2019)

Add to Collection

Article Computer Science, Interdisciplinary Applications

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

Han Wang et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

Add to Collection

Article Chemistry, Physical

Kinetic-Dominated Charging Mechanism within Representative Aqueous Electrolyte-based Electric Double-Layer Capacitors

Huachao Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Add to Collection

Article Chemistry, Physical

Potential Dependence of Electrochemical Barriers from ab Initio Calculations

Karen Chant et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Add to Collection

Article Chemistry, Physical

Electrochemical Barriers Made Simple

Karen Chan et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Add to Collection

Article Multidisciplinary Sciences

Water-in-salt electrolyte enables high-voltage aqueous lithium-ion chemistries

Liumin Suo et al.

SCIENCE (2015)

Add to Collection

Article Chemistry, Physical

Unraveling the potential and pore-size dependent capacitance of slit-shaped graphitic carbon pores in aqueous electrolytes

R. K. Kalluri et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Aqua Ions-Graphene Interfacial and Confinement Behavior: Insights from Isobaric-Isothermal Molecular Dynamics

Ariel A. Chialvo et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Add to Collection

Article Chemistry, Physical

Hydration of sodium, potassium, and chloride ions in solution and the concept of structure maker/breaker

R. Mancinelli et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Add to Collection

Article Multidisciplinary Sciences

Anomalous increase in carbon capacitance at pore sizes less than 1 nanometer

J. Chmiola et al.

SCIENCE (2006)

Add to Collection

© Peeref 2019-2024. All rights reserved.