Search Results - "Serva, Alessandra"

The Fate of Water at the Electrochemical Interfaces: Electrochemical Behavior of Free Water Versus Coordinating Water by Dubouis, Nicolas, Serva, Alessandra, Salager, Elodie, Deschamps, Michael, Salanne, Mathieu, Grimaud, Alexis

“…The water reduction that produces hydrogen is one key reaction for electrochemical energy storage. While it has been widely studied in traditional aqueous…”
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Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies by Pezzotti, Simone, Serva, Alessandra, Sebastiani, Federico, Brigiano, Flavio Siro, Galimberti, Daria Ruth, Potier, Louis, Alfarano, Serena, Schwaab, Gerhard, Havenith, Martina, Gaigeot, Marie-Pierre

“…Hydrophobicity/hydrophilicity of aqueous interfaces at the molecular level results from a subtle balance in the water–water and water–surface interactions…”
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How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study by Serva, Alessandra, Migliorati, Valentina, Spezia, Riccardo, D'Angelo, Paola

“…A diluted solution of Ce(NO3)3 in the protic ionic liquid (IL) ethylammonium nitrate (EAN) was investigated using molecular dynamics (MD) simulations and…”
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Structural Properties and Aggregation Behavior of 1‑Hexyl-3-methylimidazolium Iodide in Aqueous Solutions by D’Angelo, Paola, Serva, Alessandra, Aquilanti, Giuliana, Pascarelli, Sakura, Migliorati, Valentina

“…The structural properties of 1-hexyl-3-methylimidazolium iodide ([C6mim]­I)/water mixtures with molar ratios ranging from 1:1 to 1:200 have been investigated…”
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2023 Roadmap on molecular modelling of electrochemical energy materials by Zhang, Chao, Cheng, Jun, Chen, Yiming, Chan, Maria K Y, Cai, Qiong, Carvalho, Rodrigo P, Marchiori, Cleber F N, Brandell, Daniel, Araujo, C Moyses, Chen, Ming, Ji, Xiangyu, Feng, Guang, Goloviznina, Kateryna, Serva, Alessandra, Salanne, Mathieu, Mandai, Toshihiko, Hosaka, Tomooki, Alhanash, Mirna, Johansson, Patrik, Qiu, Yun-Ze, Xiao, Hai, Eikerling, Michael, Jinnouchi, Ryosuke, Melander, Marko M, Kastlunger, Georg, Bouzid, Assil, Pasquarello, Alfredo, Shin, Seung-Jae, Kim, Minho M, Kim, Hyungjun, Schwarz, Kathleen, Sundararaman, Ravishankar

“…New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies…”
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MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems by Marin-Laflèche, Abel, Haefele, Matthieu, Scalfi, Laura, Coretti, Alessandro, Dufils, Thomas, Jeanmairet, Guillaume, Reed, Stewart, Serva, Alessandra, Berthin, Roxanne, Bacon, Camille, Bonella, Sara, Rotenberg, Benjamin, Madden, Paul, Salanne, Mathieu

“…Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuelcells, supercapacitors, solar cells, etc. It is therefore at the…”
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Study of the Partial Charge Transport Properties in the Molten Alumina via Molecular Dynamics by Gheribi, Aïmen E, Serva, Alessandra, Salanne, Mathieu, Machado, Kelly, Zanghi, Didier, Bessada, Catherine, Chartrand, Patrice

“…Knowing the charge-transport properties of molten oxides is essential for industrial applications, particularly when attempting to control the energy required…”
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Formation of Polymer-like Nanochains with Short Lithium–Lithium Distances in a Water-in-Salt Electrolyte by Goloviznina, Kateryna, Serva, Alessandra, Salanne, Mathieu

“…Water-in-salts (WiSs) have recently emerged as promising electrolytes for energy storage applications ranging from aqueous batteries to supercapacitors. Here,…”
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Confining Water in Ionic and Organic Solvents to Tune Its Adsorption and Reactivity at Electrified Interfaces by Serva, Alessandra, Dubouis, Nicolas, Grimaud, Alexis, Salanne, Mathieu

“…Conspectus The recent discovery of “water-in-salt” electrolytes has spurred a rebirth of research on aqueous batteries. Most of the attention has been focused…”
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Size dependence of hydrophobic hydration at electrified gold/water interfaces by Serva, Alessandra, Salanne, Mathieu, Havenith, Martina, Pezzotti, Simone

“…Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. CO₂ and N₂ reduction, where small…”
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Nanostructural Organization in a Biredox Ionic Liquid by Berthin, Roxanne, Serva, Alessandra, Fontaine, Olivier, Salanne, Mathieu

“…Ionic liquids generally display peculiar structural features that impact their physical properties, such as the formation of polar and apolar domains…”
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On the key role of electrolyte–electrode van der Waals interactions in the simulation of ionic liquids-based supercapacitors by Bacon, Camille, Serva, Alessandra, Merlet, Céline, Simon, Patrice, Salanne, Mathieu

“…The performance of supercapacitors is governed by the structure and dynamics of ions at the solid/liquid interface. At the molecular scale, these properties…”
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Tuning water reduction through controlled nanoconfinement within an organic liquid matrix by Dubouis, Nicolas, Serva, Alessandra, Berthin, Roxanne, Jeanmairet, Guillaume, Porcheron, Benjamin, Salager, Elodie, Salanne, Mathieu, Grimaud, Alexis

“…The growing hydrogen economy requires accelerating the hydrogen evolution reaction. The water dissociation step (Volmer step) has been proposed as a main…”
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Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions by Migliorati, Valentina, Serva, Alessandra, Sessa, Francesco, Lapi, Andrea, D’Angelo, Paola

“…A synergic approach combining molecular dynamics (MD) simulations and X-ray absorption spectroscopy (XAS) has been used to investigate diluted (0.1 M) aqueous…”
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How Does Ce III Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study by Serva, Alessandra, Migliorati, Valentina, Spezia, Riccardo, D'Angelo, Paola

“…A diluted solution of Ce(NO ) in the protic ionic liquid (IL) ethylammonium nitrate (EAN) was investigated using molecular dynamics (MD) simulations and…”
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Accounting for the Quantum Capacitance of Graphite in Constant Potential Molecular Dynamics Simulations by Goloviznina, Kateryna, Fleischhaker, Johann, Binninger, Tobias, Rotenberg, Benjamin, Ers, Heigo, Ivanistsev, Vladislav, Meissner, Robert, Serva, Alessandra, Salanne, Mathieu

“…Molecular dynamics (MD) simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic…”
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Correlating Substrate Reactivity at Electrified Interfaces with the Electrolyte Structure in Synthetically Relevant Organic Solvent/Water Mixtures by Dorchies, Florian, Serva, Alessandra, Sidos, Astrid, Michot, Laurent, Deschamps, Michaël, Salanne, Mathieu, Grimaud, Alexis

“…Optimizing electrosynthetic reactions requires fine tuning of a vast chemical space, including charge transfer at electrocatalyst/electrode surfaces,…”
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Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions by Dorchies, Florian, Serva, Alessandra, Crevel, Dorian, De Freitas, Jérémy, Kostopoulos, Nikolaos, Robert, Marc, Sel, Ozlem, Salanne, Mathieu, Grimaud, Alexis

“…The electrocatalytic epoxidation of alkenes at heterogeneous catalysts using water as the sole oxygen source is a promising safe route toward the sustainable…”
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Unexpectedly High Capacitance of the Metal Nanoparticle/Water Interface: Molecular‐Level Insights into the Electrical Double Layer by Azimzadeh Sani, Mahnaz, Pavlopoulos, Nicholas G., Pezzotti, Simone, Serva, Alessandra, Cignoni, Paolo, Linnemann, Julia, Salanne, Mathieu, Gaigeot, Marie‐Pierre, Tschulik, Kristina

“…The electrical double‐layer plays a key role in important interfacial electrochemical processes from catalysis to energy storage and corrosion. Therefore,…”
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Ions Adsorbed at Amorphous Solid/Solution Interfaces Form Wigner Crystal-like Structures by Wang, Jianan, Li, Hua, Tavakol, Mahdi, Serva, Alessandra, Nener, Brett, Parish, Giacinta, Salanne, Mathieu, Warr, Gregory G., Voïtchovsky, Kislon, Atkin, Rob

“…When a surface is immersed in a solution, it usually acquires a charge, which attracts counterions and repels co-ions to form an electrical double layer. The…”
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