Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry

Project Information

AMPERE

Grant agreement ID: 771294

DOI 10.3030/771294

Project closed

EC signature date 29 March 2018

Start date 1 April 2018

End date 30 September 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 588 768,75

EU contribution € 1 588 768,75

Coordinated by

SORBONNE UNIVERSITE
France

Deliverables

Open Research Data Pilot (1)

Data Management Plan

Description of the data management life cycle for the data to be collected, processed and/or generated according to the template provided by the EC.

Publications

Peer reviewed articles (40)

Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

Author(s): Alessandra Serva, Laura Scalfi, Benjamin Rotenberg, Mathieu Salanne
Published in: The Journal of Chemical Physics, Issue 155/4, 2021, Page(s) 044703, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0060316

Solvation-Tuned Photoacid as a Stable Light-Driven pH Switch for CO2 Capture and Release

Author(s): Anna de Vries, Kateryna Goloviznina, Manuel Reiter, Mathieu Salanne, Maria R. Lukatskaya
Published in: Chemistry of Materials, Issue 36, 2023, Page(s) 1308-1317, ISSN 1520-5002
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.3c02435

Chemical Decomposition of the TFSI Anion under Aqueous Basic Conditions

Author(s): Arthur France-Lanord; Fabio Pietrucci; A. Marco Saitta; Jean-Marie Tarascon; Alexis Grimaud; Mathieu Salanne
Published in: PRX Energy, Issue 1, 2021, Page(s) 013005, ISSN 2768-5608
Publisher: American Physical Society
DOI: 10.1103/prxenergy.1.013005

Tuning water reduction through controlled nanoconfinement within an organic liquid matrix

Author(s): Nicolas Dubouis, Alessandra Serva, Roxanne Berthin, Guillaume Jeanmairet, Benjamin Porcheron, Elodie Salager, Mathieu Salanne, Alexis Grimaud
Published in: Nature Catalysis, Issue 3/8, 2020, Page(s) 656-663, ISSN 2520-1158
Publisher: Nature
DOI: 10.1038/s41929-020-0482-5

Size dependence of hydrophobic hydration at electrified gold/water interfaces

Author(s): Alessandra Serva, Mathieu Salanne, Martina Havenith, Simone Pezzotti
Published in: Proceedings of the National Academy of Sciences, Issue 118/15, 2021, Page(s) e2023867118, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.2023867118

Spotting Interface Structuring during Na-Insertion into the NaSICON Na3V2(PO4)3 by EQCM and Operando Fiber Optic Infrared Spectroscopy

Author(s): Ezzoubair Bendadesse, Charlotte Gervillié-Mouravieff, Cédric Leau, Kateryna Goloviznina, François Rabuel, Mathieu Salanne, Jean-Marie Tarascon, Ozlem Sel
Published in: Advanced Energy Materials, Issue 13, 2023, Page(s) 2300930, ISSN 1614-6840
Publisher: Wiley-VCH
DOI: 10.1002/aenm.202300930

MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

Author(s): Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul Madden, Mathieu Salanne
Published in: Journal of Open Source Software, Issue 5/53, 2020, Page(s) 2373, ISSN 2475-9066
Publisher: Open Source Inititative
DOI: 10.21105/joss.02373

The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water Versus Coordinating Water

Author(s): Nicolas Dubouis, Alessandra Serva, Elodie Salager, Michael Deschamps, Mathieu Salanne, Alexis Grimaud
Published in: The Journal of Physical Chemistry Letters, Issue 9/23, 2018, Page(s) 6683-6688, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.8b03066

Co-Ion Desorption as the Main Charging Mechanism in Metallic 1T-MoS2 Supercapacitors

Author(s): Sheng Bi, Mathieu Salanne
Published in: ACS Nano, Issue 16, 2022, Page(s) 18658-18666, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.2c07272

Competitive Salt Precipitation/Dissolution During Free‐Water Reduction in Water‐in‐Salt Electrolyte

Author(s): Roza Bouchal, Zhujie Li, Chandra Bongu, Steven Le Vot, Romain Berthelot, Benjamin Rotenberg, Frederic Favier, Stefan A. Freunberger, Mathieu Salanne, Olivier Fontaine
Published in: Angewandte Chemie International Edition, Issue 59, 2020, Page(s) 15913-15917, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202005378

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Author(s): A. Coretti, L. Scalfi, C. Bacon, B. Rotenberg, R. Vuilleumier, G. Ciccotti, M. Salanne, S. Bonella
Published in: The Journal of Chemical Physics, Issue 152/19, 2020, Page(s) 194701, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0007192

On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors

Author(s): Camille Bacon, Alessandra Serva, Céline Merlet, Patrice Simon, Mathieu Salanne
Published in: Electrochimica Acta, Issue 455, 2023, Page(s) 142380, ISSN 0013-4686
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.electacta.2023.142380

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Author(s): Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet, Mathieu Salanne
Published in: Physical Chemistry Chemical Physics, Issue 22/19, 2020, Page(s) 10561-10568, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C9CP06658F

Nanostructural Organization in a Biredox Ionic Liquid

Author(s): Roxanne Berthin, Alessandra Serva, Olivier Fontaine, Mathieu Salanne
Published in: The Journal of Physical Chemistry Letters, Issue 14, 2023, Page(s) 101-106, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c03330

Microscopic Simulations of Electrochemical Double-Layer Capacitors

Author(s): Guillaume Jeanmairet, Benjamin Rotenberg, Mathieu Salanne
Published in: Chemical Reviews, Issue 122/12, 2022, Page(s) 10860-10898, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.1c00925

Electron Transfer of Functionalised Quinones in Acetonitrile

Author(s): Tzu-Yao Hsu; Roxanne Berthin; Alessandra Serva; Kyle Reeves; Mathieu Salanne; Guillaume Jeanmairet
Published in: The Journal of Chemical Physics, Issue 157, 2022, Page(s) 094103, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0102238

Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field

Author(s): Roxanne Berthin, Alessandra Serva, Kyle G. Reeves, Esther Heid, Christian Schröder, Mathieu Salanne
Published in: The Journal of Chemical Physics, Issue 155/7, 2021, Page(s) 074504, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0061891

2023 Roadmap on molecular modelling of electrochemical energy materials

Author(s): Chao Zhang, Jun Cheng, Yiming Chen, Maria K Y Chan, Qiong Cai, Rodrigo P Carvalho, Cleber F N Marchiori, Daniel Brandell, C Moyses Araujo, Ming Chen, Xiangyu Ji, Guang Feng, Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne, Toshihiko Mandai, Tomooki Hosaka, Mirna Alhanash, Patrik Johansson, Yun-Ze Qiu, Hai Xiao, Michael Eikerling, Ryosuke Jinnouchi, Marko M Melander, Georg Kastlunger, Assil
Published in: Journal of Physics: Energy, Issue 5, 2023, Page(s) 041501, ISSN 2515-7655
Publisher: IOPscience
DOI: 10.1088/2515-7655/acfe9b

Multi-scale simulation of the adsorption of lithium ion on graphite surface: From quantum Monte Carlo to molecular density functional theory

Author(s): Michele Ruggeri, Kyle Reeves, Tzu-Yao Hsu, Guillaume Jeanmairet, Mathieu Salanne, Carlo Pierleoni
Published in: The Journal of Chemical Physics, Issue 156, 2022, Page(s) 094709, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0082944

Probing the Electrode–Electrolyte Interface of a Model K-Ion Battery Electrode─The Origin of Rate Capability Discrepancy between Aqueous and Non-Aqueous Electrolytes

Author(s): Pierre Lemaire; Alessandra Serva; Mathieu Salanne; Gwënaelle Rousse; Hubert Perrot; Ozlem Sel; Jean-Marie Tarascon
Published in: ACS Applied Materials & Interfaces, Issue 14/18, 2021, Page(s) 20835-20847, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.1c24111

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Author(s): Alessandro Coretti; Camille Bacon; Roxanne Berthin; Alessandra Serva; Laura Scalfi; Iurii Chubak; Kateryna Goloviznina; Matthieu Haefele; Abel Marin-Laflèche; Benjamin Rotenberg; Sara Bonella; Mathieu Salanne
Published in: The Journal of Chemical Physics, Issue 157, 2022, Page(s) 184801, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0101777

Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions

Author(s): Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy De Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne, Alexis Grimaud
Published in: Journal of the American Chemical Society, Issue 144, 2022, Page(s) 22734-22746, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.2c10764

Computational Screening of the Physical Properties of Water‐in‐Salt Electrolytes**

Author(s): Trinidad Mendez‐Morales, Zhujie Li, Mathieu Salanne
Published in: Batteries & Supercaps, Issue 4/4, 2021, Page(s) 646-652, ISSN 2566-6223
Publisher: Wiley
DOI: 10.1002/batt.202000237

A molecular density functional theory approach to electron transfer reactions

Author(s): Guillaume Jeanmairet, Benjamin Rotenberg, Maximilien Levesque, Daniel Borgis, Mathieu Salanne
Published in: Chemical Science, Issue 10/7, 2019, Page(s) 2130-2143, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sc04512g

Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/H 2 O Phase Diagram

Author(s): Nicolas Dubouis, Chanbum Park, Michaël Deschamps, Soufiane Abdelghani-Idrissi, Matej Kanduč, Annie Colin, Mathieu Salanne, Joachim Dzubiella, Alexis Grimaud, Benjamin Rotenberg
Published in: ACS Central Science, Issue 5/4, 2019, Page(s) 640-643, ISSN 2374-7943
Publisher: American Chemical Society
DOI: 10.1021/acscentsci.8b00955

Performance of microporous carbon electrodes for supercapacitors: Comparing graphene with disordered materials

Author(s): Trinidad Méndez-Morales, Nidhal Ganfoud, Zhujie Li, Matthieu Haefele, Benjamin Rotenberg, Mathieu Salanne
Published in: Energy Storage Materials, Issue 17, 2019, Page(s) 88-92, ISSN 2405-8297
Publisher: Elsevier
DOI: 10.1016/j.ensm.2018.11.022

Capacitive Performance of Water-in-Salt Electrolytes in Supercapacitors: A Simulation Study

Author(s): Zhujie Li, Guillaume Jeanmairet, Trinidad Méndez-Morales, Benjamin Rotenberg, Mathieu Salanne
Published in: The Journal of Physical Chemistry C, Issue 122/42, 2018, Page(s) 23917-23924, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b07557

Study of a water-graphene capacitor with molecular density functional theory

Author(s): Guillaume Jeanmairet, Benjamin Rotenberg, Daniel Borgis, Mathieu Salanne
Published in: The Journal of Chemical Physics, Issue 151/12, 2019, Page(s) 124111, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5118301

Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode

Author(s): Thomas Dufils, Guillaume Jeanmairet, Benjamin Rotenberg, Michiel Sprik, Mathieu Salanne
Published in: Physical Review Letters, Issue 123/19, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.123.195501

Charge fluctuations from molecular simulations in the constant-potential ensemble

Author(s): Laura Scalfi, David T. Limmer, Alessandro Coretti, Sara Bonella, Paul A. Madden, Mathieu Salanne, Benjamin Rotenberg
Published in: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9cp06285h

Electrochemical Properties and Local Structure of the TEMPO/TEMPO+ Redox Pair in Ionic Liquids

Author(s): Kateryna Goloviznina, Mathieu Salanne
Published in: The Journal of Physical Chemistry B, Issue 127, 2023, Page(s) 742-756, ISSN 1520-5207
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.2c07238

Anion Specific Effects Drive the Formation of Li-Salt Based Aqueous Biphasic Systems

Author(s): Nicolas Dubouis, Arthur France-Lanord, Amandine Brige, Mathieu Salanne, Alexis Grimaud
Published in: The Journal of Physical Chemistry B, Issue 125/20, 2021, Page(s) 5365-5372, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c01750

A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations

Author(s): Laura Scalfi, Thomas Dufils, Kyle G. Reeves, Benjamin Rotenberg, Mathieu Salanne
Published in: The Journal of Chemical Physics, Issue 153/17, 2020, Page(s) 174704, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0028232

Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular-Level Insights into the Electrical Double Layer

Author(s): Mahnaz Azimzadeh Sani, Nicholas G. Pavlopoulos, Simone Pezzotti, Alessandra Serva, Paolo Cignoni, Julia Linnemann, Mathieu Salanne, Marie-Pierre Gaigeot, Kristina Tschulik
Published in: Angewandte Chemie International Edition, Issue 61/5, 2022, Page(s) e202112679, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202112679

Transport Properties of Li-TFSI Water-in-Salt Electrolytes

Author(s): Z. Li, R. Bouchal, T. Mendez-Morales, A.-L. Rollet, C. Rizzi, S. Le Vot, F. Favier, B. Rotenberg, O. Borodin, O. Fontaine, M. Salanne
Published in: The Journal of Physical Chemistry B, Issue 123/49, 2019, Page(s) 10514-10521, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.9b08961

Molecular Simulation of Electrode-Solution Interfaces

Author(s): Laura Scalfi, Mathieu Salanne, Benjamin Rotenberg
Published in: Annual Review of Physical Chemistry, Issue 72/1, 2021, Page(s) 189-212, ISSN 0066-426X
Publisher: Annual Reviews, Inc.
DOI: 10.1146/annurev-physchem-090519-024042

Computational Amperometry of Nanoscale Capacitors in Molecular Simulations

Author(s): Thomas Dufils, Michiel Sprik, Mathieu Salanne
Published in: The Journal of Physical Chemistry Letters, Issue 12/18, 2021, Page(s) 4357-4361, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01131

Disclosing the interfacial electrolyte structure at Na-insertion electrode materials: origins of desolvation phenomenon

Author(s): Kateryna Goloviznina, Ezzoubair Bendadesse, Ozlem Sel, Jean-Marie Tarascon, Mathieu Salanne
Published in: ACS Applied Materials & Interfaces, Issue 15, 2023, Page(s) 59380–59388, ISSN 1944-8244
Publisher: American Chemical Society
DOI: 10.1021/acsami.3c12815

Confining Water in Ionic and Organic Solvents to Tune Its Adsorption and Reactivity at Electrified Interfaces

Author(s): Alessandra Serva, Nicolas Dubouis, Alexis Grimaud, Mathieu Salanne
Published in: Accounts of Chemical Research, Issue 54/4, 2021, Page(s) 1034-1042, ISSN 0001-4842
Publisher: American Chemical Society
DOI: 10.1021/acs.accounts.0c00795

Formation of Polymer-like Nanochains with Short Lithium–Lithium Distances in a Water-in-Salt Electrolyte

Author(s): Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne
Published in: The Journal of the American Chemical Society, Issue 146, 2024, Page(s) 8142–8148, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.3c12488