Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian‐based constant potential molecular dynamics simulation study

Molecular scale structure and dynamics at an ionic liquid/electrode interface

(2018) Peter Reichert et al.   FARADAY DISCUSSIONS

Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory

(2018) Jun Haruyama et al.   Journal of Physical Chemistry C

Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

(2018) Georg Kastlunger et al.   Journal of Physical Chemistry C

First-Principles Approach to Model Electrochemical Reactions: Understanding the Fundamental Mechanisms behind Mg Corrosion

(2018) Sudarsan Surendralal et al.   PHYSICAL REVIEW LETTERS

Molecular scale structure and dynamics at an ionic liquid/electrode interface

(2018) Peter Reichert et al.   FARADAY DISCUSSIONS

Electrode potential from density functional theory calculations combined with implicit solvation theory

(2018) Jun Haruyama et al.   PHYSICAL REVIEW MATERIALS

Unexplored Pathways To Charge Storage in Supercapacitors

(2018) Anvesh Dixit et al.   Journal of Physical Chemistry C

Salt concentration and charging velocity determine ion charge storage mechanism in nanoporous supercapacitors

(2018) C. Prehal et al.   Nature Communications

Physical Interpretations of Nyquist Plots for EDLC Electrodes and Devices

(2017) Bing-Ang Mei et al.   Journal of Physical Chemistry C

Confinement Effects on an Electron Transfer Reaction in Nanoporous Carbon Electrodes

(2017) Zhujie Li et al.   Journal of Physical Chemistry Letters

Oxygen defective metal oxides for energy conversion and storage

(2017) Gongming Wang et al.   Nano Today

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

(2017) Cheng Zhan et al.   Advanced Science

Recent Advancements in Li-Ion Conductors for All-Solid-State Li-Ion Batteries

(2017) Yedukondalu Meesala et al.   ACS Energy Letters

New Perspectives on the Charging Mechanisms of Supercapacitors

(2016) Alexander C. Forse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrochemically Driven Surface-Confined Acid/Base Reaction for an Ultrafast H+ Supercapacitor

(2016) Shiyu Gan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study

(2016) Mathew J. Boyer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water Exchange at a Hydrated Platinum Electrode is Rare and Collective

(2015) David T. Limmer et al.   Journal of Physical Chemistry C

Near-Shore Aggregation Mechanism of Electrolyte Decomposition Products to Explain Solid Electrolyte Interphase Formation

(2015) Keisuke Ushirogata et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

On the Dynamics of Charging in Nanoporous Carbon-Based Supercapacitors

(2014) Clarisse Péan et al.   ACS Nano

Evaluation of the constant potential method in simulating electric double-layer capacitors

(2014) Zhenxing Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The formation and stability of the solid electrolyte interface on the graphite anode

(2014) Victor A. Agubra et al.   JOURNAL OF POWER SOURCES

Molecular dynamics for the charging behavior of nanostructured electric double layer capacitors containing room temperature ionic liquids

(2014) Xian Kong et al.   Nano Research

Influence of solvation on the structural and capacitive properties of electrical double layer capacitors

(2013) Céline Merlet et al.   ELECTROCHIMICA ACTA

An Explicit Consideration of Desolvation is Critical to Binding Free Energy Calculations of Charged Molecules at Ionic Surfaces

(2013) Toshifumi Mori et al.   Journal of Chemical Theory and Computation

Toward First Principles Prediction of Voltage Dependences of Electrolyte/Electrolyte Interfacial Processes in Lithium Ion Batteries

(2013) Kevin Leung et al.   Journal of Physical Chemistry C

Hysteresis of Potential-Dependent Changes in Ion Density and Structure of an Ionic Liquid on a Gold Electrode: In Situ Observation by Surface-Enhanced Infrared Absorption Spectroscopy

(2013) Kenta Motobayashi et al.   Journal of Physical Chemistry Letters

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations

(2012) Céline Merlet et al.   Journal of Physical Chemistry C

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

(2012) Céline Merlet et al.   Journal of Physical Chemistry Letters

Hybrid molecular dynamics and first-principles study on the work function of a Pt(111) electrode immersed in aqueous solution at room temperature

(2012) Sai Duan et al.   PHYSICAL REVIEW B

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge

(2012) Kendra Letchworth-Weaver et al.   PHYSICAL REVIEW B

First-Principles Molecular Dynamics at a Constant Electrode Potential

(2012) Nicéphore Bonnet et al.   PHYSICAL REVIEW LETTERS

A high-energy-density supercapacitor with graphene–CMK-5 as the electrode and ionic liquid as the electrolyte

(2012) Zhibin Lei et al.   Journal of Materials Chemistry A

Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics forN-Methyl-N-propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes

(2011) Jenel Vatamanu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Imidazolium Ionic Liquid Interfaces with Vapor and Graphite: Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations

(2011) Céline Merlet et al.   Journal of Physical Chemistry C

High-Performance Supercapacitors Based on Poly(ionic liquid)-Modified Graphene Electrodes

(2010) Tae Young Kim et al.   ACS Nano

Double layer structure and adsorption/desorption hysteresis of neat ionic liquid on Pt electrode surface — an in-situ IR-visible sum-frequency generation spectroscopic study

(2010) Wei Zhou et al.   ELECTROCHEMISTRY COMMUNICATIONS

A review of the features and analyses of the solid electrolyte interphase in Li-ion batteries

(2010) Pallavi Verma et al.   ELECTROCHIMICA ACTA

Hysteresis Effects in the Potential-Dependent Double Layer Capacitance of Room Temperature Ionic Liquids at a Polycrystalline Platinum Interface

(2010) Marcel Drüschler et al.   Journal of Physical Chemistry C

Simulations of non-neutral slab systems with long-range electrostatic interactions in two-dimensional periodic boundary conditions

(2009) V. Ballenegger et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte

(2009) Jenel Vatamanu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials

(2008) Hendrik Heinz et al.   Journal of Physical Chemistry C