Building Ab Initio Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries

Ion Pairing and Redissociaton in Low-Permittivity Electrolytes for Multivalent Battery Applications

(2020) Julian Self et al.   Journal of Physical Chemistry Letters

Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

(2020) Anja Kopač Lautar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Morphology evolution and dendrite growth in Li- and Mg-metal batteries: a potential dependent thermodynamic and kinetic multiscale ab initio study

(2020) Arthur Hagopian et al.   ELECTROCHIMICA ACTA

Reversible Electrochemical Interface of Mg Metal and Conventional Electrolyte Enabled by Intermediate Adsorption

(2019) Hui Wang et al.   ACS Energy Letters

Solvation of Mg2+ Ions in Mg(TFSI)2–Dimethoxyethane Electrolytes—A View from Molecular Dynamics Simulations

(2018) Piotr Kubisiak et al.   Journal of Physical Chemistry C

Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research

(2017) Michael Salama et al.   Journal of Physical Chemistry C

A new class of non-corrosive, highly efficient electrolytes for rechargeable magnesium batteries

(2017) Zhirong Zhao-Karger et al.   Journal of Materials Chemistry A

Role of Chloride for a Simple, Non-Grignard Mg Electrolyte in Ether-Based Solvents

(2016) Niya Sa et al.   ACS Applied Materials & Interfaces

Unique Behavior of Dimethoxyethane (DME)/Mg(N(SO2CF3)2)2 Solutions

(2016) Michael Salama et al.   Journal of Physical Chemistry C

MgCl2: The Key Ingredient to Improve Chloride Containing Electrolytes for Rechargeable Magnesium-Ion Batteries

(2016) Baofei Pan et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Modeling the HCOOH/CO2Electrocatalytic Reaction: When Details Are Key

(2015) Stephan N. Steinmann et al.   CHEMPHYSCHEM

Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries

(2015) Pieremanuele Canepa et al.   Energy & Environmental Science

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

Exploring Salt and Solvent Effects in Chloride-Based Electrolytes for Magnesium Electrodeposition and Dissolution

(2015) Christopher J. Barile et al.   Journal of Physical Chemistry C

The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics

(2015) Nav Nidhi Rajput et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Interplay of Al and Mg Speciation in Advanced Mg Battery Electrolyte Solutions

(2015) Kimberly A. See et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evaluation of (CF3SO2)2N−(TFSI) Based Electrolyte Solutions for Mg Batteries

(2015) Ivgeni Shterenberg et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Highly active electrolytes for rechargeable Mg batteries based on a [Mg2(μ-Cl)2]2+ cation complex in dimethoxyethane

(2015) Yingwen Cheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using the electrochemical dimension to build water/Ru(0001) phase diagram

(2015) Nicolas Lespes et al.   SURFACE SCIENCE

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Conceptual Surface Electrochemistry and New Redox Descriptors

(2014) J.-S. Filhol et al.   Journal of Physical Chemistry C

Solvation structure and energetics of electrolytes for multivalent energy storage

(2014) Saul H. Lapidus et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnesium batteries: Current state of the art, issues and future perspectives

(2014) Rana Mohtadi et al.   Beilstein Journal of Nanotechnology

Mg rechargeable batteries: an on-going challenge

(2013) Hyun Deog Yoo et al.   Energy & Environmental Science

Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

(2013) Matthew Fishman et al.   PHYSICAL REVIEW B

Coordination Chemistry in magnesium battery electrolytes: how ligands affect their performance

(2013) Yuyan Shao et al.   Scientific Reports

Highly soluble alkoxide magnesium salts for rechargeable magnesium batteries

(2013) Chen Liao et al.   Journal of Materials Chemistry A

A facile approach using MgCl2 to formulate high performance Mg2+ electrolytes for rechargeable Mg batteries

(2013) Tianbiao Liu et al.   Journal of Materials Chemistry A

Study of the electrochemical deposition of Mg in the atomic level: Why it prefers the non-dendritic morphology

(2012) Chen Ling et al.   ELECTROCHIMICA ACTA

Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

(2012) Kristin A. Persson et al.   PHYSICAL REVIEW B

Structural Analysis of Electrolyte Solutions for Rechargeable Mg Batteries by Stereoscopic Means and DFT Calculations

(2011) Nir Pour et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An abinitio study of electrochemical vs. electromechanical properties: the case of CO adsorbed on a Pt(111) surface

(2011) M. Mamatkulov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Study on electrochemically deposited Mg metal

(2010) Masaki Matsui   JOURNAL OF POWER SOURCES

Electrolyte Solutions with a Wide Electrochemical Window for Rechargeable Magnesium Batteries

(2007) Oren Mizrahi et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY