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

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

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