Research

Research topics within the Physics unit include key questions on the behavior of electrode materials and electrolytes during cycling in M(Li, Na, K) ion batteries. More specifically, the experimental and theoretical study of the main oxidation-reduction phenomena during discharge/charge cycles within a battery, and of phenomena at interfaces, are the key elements of these devices. On the other hand, we address adsorption and diffusion phenomena at the electrode/electrolyte interface in carbon- and phosphorene-based supercapacitors using multiscale theoretical approaches based on classical and quantum methods, as well as mesoscopic models. Target applications include electric vehicles and energy storage for conversion devices (photovoltaic and wind power). We also propose to address the design of a new class of ternary alloy materials and their characterizations, which constitute an original research avenue for numerous applications in the energy and environmental fields.

UTER in a few indicators :
– 4 Teacher-researchers including 1 HdR
– 6 PhD students
– 2019 – 2023: 57 Publications* including 54 Q1, 3 Q2.

Team manager :

• Hervé Martinez, University Professor at Ecole Centrale Casablanca.

Permanent team members :

• Belhboub Anouar, Physics teacher-researcher. D. in physics from the Charles Coulomb Laboratory at the University of Montpellier. He then joined the CEISAM laboratory at the University of Nantes as a research assistant. For his second experience as a research assistant, he worked at the Centre Interdisciplinaire de Recherche et d’Ingénierie des Matériaux at Toulouse’s Paul Sabatier University, where he also took on teaching assignments as a part-time lecturer. he is the author of several publications on the use of theoretical methods for modeling atomic and molecular systems.
• Bouhani Hamza holds a double doctorate in materials physics, specializing in magnetocaloric materials, from the Université de Lorraine and the Université Mohammed V in Rabat. His research focuses on understanding the interaction between magnetism and lattice, which gives rise to emerging phenomena such as the magnetocaloric effect, with the ultimate aim of designing new functional magnetic materials for technological applications. He has published several peer-reviewed papers on magnetic materials in leading journals.
• Ait Labyab Nadia holds a PhD from UIT (Ibn Tofail University, Kenitra- Morocco) in materials physics and energy. Dr. Ait Labyad’s areas of expertise include the study of spintronic devices for energy storage and transfer in thin films based on transition metal alloys (modeling the properties of nanomaterials using numerical approaches). It also addresses the theoretical design of new inorganic structures based on NbO clusters (by DFT simulation) using turbomole 6.4 and gaussian 09 software for biomedical cancer treatment. Recently, she has undertaken the theoretical design of new phosphorus structures, materials for energy storage using DFT and molecular dynamics.
• Martinez Hervé is a graduate in Materials Physics Engineering from the Institut National des Sciences Appliquées (INSA) in Toulouse (1992), followed by a Master’s degree in Solid State Physics from the Université Paul Sabatier (1993). D. from the Université de Pau et des Pays de l’Adour (UPPA) in 1996 in Chemistry-Physics, he was appointed Senior Lecturer in 1998 after a post-doctoral period in the USA (Carnegie Mellon University – Pittsburgh and Lawrence Berkeley Laboratory – Berkeley), and obtained his Habilitation to direct research in 2004. He was appointed University Professor in 2008 and promoted to the exceptional class in 2016. Over the course of his career, he has held various research and teaching administration positions (CNRS Unit Director, UPPA Scientific Perimeter Research Director, Department Director). Today, he is Director of Research at Centrale Casablanca, and also Director of a CNRS “Photoemission Spectroscopy” Research Federation comprising 45 laboratories in France. He holds a Research Chair with Carnegie Mellon University (Pittsburgh – USA). Its research focuses on the chemistry of surfaces and interfaces of materials, applied to various fields: materials for energy storage (Li-Na-K ion batteries)  Corrosion phenomena and protection of metal alloys. Nanomaterials with health-related applications. He is the author of over 170 A-rated publications (H-index: 39), two book chapters and has been invited to numerous international conferences (76). He has coordinated over 20 national and international projects (academic and partnership) and supervised 25 PhD students.

Associate member :

• Hervé Arribart is a graduate of Ecole Polytechnique. A physicist and chemist, he is a Professor at ESPCI ParisTech, a former Scientific Director of Saint-Gobain, a member of the Académie des technologies and a Fellow of PRESANS.

Doctoral students :

• Badre LaharibDoctoral student at the Université de Pau et Pays de l’Adour, working on a thesis under the supervision of H. Martinez (ECC), with experience in the fields of energy storage and electrochemistry, more specifically on new Potassium-ion batteries and their aging mechanisms during electrochemical cycles (student recruited as part of the ANR TROPIC program).
• Camille FerrisD. student at the Université de Pau et Pays de l’Adour, working on the analysis of multi-composition metallic membranes for energy and environmental applications (student recruited as part of the UPPA-Carnegie Mellon University international chair).
• Mathieu CaspardD. student at the Université de Pau et Pays de l’Adour, working on a thesis under the supervision of H. Martinez (ECC), studying the analysis of complex sulfides used as high-capacity positive electrode materials for all-solid-state lithium batteries (student recruited under a UPPA – CEA Tech Liten contract).
• Karama Ghamgui, PhD student at the Université de Pau et Pays de l’Adour, supervised by H. Martinez (ECC). Her subject is the physico-chemical characterization of electrode/electrolyte interfaces in high-voltage Li-ion batteries with a TNO anode (student recruited under a CIFRE contract with TOTAL-SAFT).
• Brice Talompa, PhD student registered at Université Mohammed VI (UM6P), under the supervision of Abdelouahed El Fatimy (UM6P), co-supervised by Anouar Belhboub (ECC). The subject of this thesis is the experimental and theoretical approach to the CVD deposition of phosphorus on nickel substrates to form phosphorene sheets.
• Gaelle Bouder, PhD student at the Université de Pau et Pays de l’Adour, thesis supervised by P. Carbonniere (UPPA) and co-supervised by Hamza Bouhani (ECC). Her thesis concerns the theoretical study of electrode-electrolyte interfaces for all-solid-state batteries (student recruited as part of the RAISE2024 project – E2S UPPA).

RESEARCH TOPICS :
Research topics within the Physics unit include key questions on the behavior of electrode materials and electrolytes during cycling in M(Li, Na, K) ion batteries. More specifically, the experimental and theoretical study of the main
Oxidation-reduction phenomena during discharge/charge cycles within a battery and phenomena at interfaces are key elements of these devices. On the other hand, we address adsorption and diffusion phenomena at the electrode/electrolyte interface in carbon- and phosphorene-based supercapacitors using multiscale theoretical approaches based on classical and quantum methods, as well as mesoscopic models. Target applications include electric vehicles and energy storage for conversion devices (photovoltaic and wind power). We also propose to address the design of a new class of ternary metal alloy materials and their characterizations, which constitute an original research avenue for numerous applications in the energy and environmental fields.

RESEARCH TOPICS

• Analysis of redox processes in M-ion batteries and phenomena at interfaces : Experimental and theoretical approaches. This area covers the study of material behavior electrodes and electrolytes both experimentally and theoretically. Analysis of redox processes and the nature of the electrode/electrolyte interfaces are two essential parameters for understanding the process. M-ion batteries and optimizing their performance in the broadest sense. What’s more, a parallel theoretical study approached through the prism of atomic-scale molecular simulation and, more precisely, through the molecular dynamics approach, to model ionic diffusion in electrode materials, but also within the electrode/electrolyte interface with respect to possible functionalizations and formulations. The chemical and structural changes taking place at the interfaces are also the objectives of this axis.
• Study of ternary alloys and their properties. The vast majority of technologically relevant materials are based on complex formulations, sometimes in the form of alloys such as AxBy C(1-x-y), x=01,y=01-x) with multiple coexisting phases. These materials, which are also used energy or the environment (batteries for energy storage, turbines for power generation, catalysts for emissions reduction, sorbents for the CO2 capture…) are often complex to synthesize. Traditional methods that study materials of one composition, phase or morphology require a huge experimental effort to collect data to collect data covering continuous regions of compositional space (AxBy C(1- x-y), x=01,y=01-x), phases or morphology. To solve this problem, we propose a a new approach based on the development of experimental production methods that, for a single the same sample of just a few cm 2 , to design an object covering a wide range of compositions and phases. Nevertheless, to guide these syntheses, and then the study of the resulting properties, a work of characterization involving both the material volume, its surface and the interfaces between the composition is essential. All of these aspects, including potential applications, will be addressed in this line of research.
• Multiscale modeling of hybrid physical systems: Understanding the interaction mechanisms at the heart of hybrid physical systems is an essential step towards the modulation of their physical properties. In this context, theories and approaches to modelling physics are the tools of choice for probing electronic, magnetic and vibrational properties. of these nanometric systems. Indeed, taking into account the space and time scales of the and the physical mechanisms involved, a comprehensive characterization of this type of systems will call on several types of modelling: (i) ab initio quantum modelling to describe interactions at the atomic scale, enabling the study of crystalline and noncrystalline systems. (ii) classical molecular dynamics modelling for simulating systems with large number of particles (iii) mesoscopic modelling to link the quantities to macroscopic quantities. This approach enables us to understand for applications in electronics, energy and mechanics.

RESEARCH PROJECTS

• K-ion batteries (KIBs): (Ecole Centrale Casablanca, IPREM, ICMCB, ICG*). This subject is part of the development of new generations of potassium-ion batteries, which represent a relevant alternative for the coming years to lithium supply, a critical element due to the intensive and growing use of Li-ion technology. The development of KIBs is envisaged in two stages: The first part focuses on the study of positive and negative electrode materials in half-cell configuration, in order to define promising materials: in this configuration, the electrode studied faces potassium metal. The second part is based on work on a complete cell, to find out how the cell behaves in a configuration close to that of commercial batteries. The main objectives of this thesis are to understand the functioning of certain electrode materials, and to study the phenomena occurring at electrode- electrode interfaces.
  electrolytes to determine their impact on cell performance.
• Molecular dynamics: This theoretical topic (Ecole Centrale de Casablanca, IPREM) involves using the tools of molecular dynamics (using a quantum approach) to qualitatively observe the formation of species at the interfaces of Li-ion batteries, which control the performance in the broadest sense of the term. The effect of interfacial layers to limit electrolyte degradation is a key element of the study. study.
• Modeling and diffusion of lithium in solid polymer electrolytes / Behavior of solid/solid interfaces (Ecole Centrale Casablanca, IPREM, DMEX): This experimental and theoretical topic concerns “all-solid” batteries. This new generation of batteries for electric vehicles should lead to a significant increase in energy density, in complete safety and at a lower cost than liquid electrolyte systems. One of the key issues with this new technology is the solid/solid interfaces, which concern all the key elements of the devices (negative electrode/solid electrolyte, positive electrode/catholite, positive electrode/solid electrolyte). These interfaces are buried in the battery core, making them complex to study, and the devices needed to access them require a specific experimental environment available within the consortium. On the theoretical front, the use of molecular dynamics tools (classical approach) to study ionic diffusion within electrolyte materials as a function of their functional modification and the presence of additives should enable us to develop new high-performance systems. We will also simulate ionic diffusion at the electrode/electrolyte interface in the presence of natural or artificial interfacial layers.
• Ternary metal alloys : The main objective of the project is to implement a collaborative research program between the Ecole Centrale de Casablanca, IPREM (CNRS- UPPA) and the College of Chemical Engineering at Carnegie Mellon University (USA, Pittsburgh) to develop ternary metal alloys of the AxByC(1-x-y) type, x=0→1 and y=0→1-x with multiple coexisting phases. The core of the approach begins with the preparation of material “libraries”. In our case, “Spread Alloy Films: Csafs” are produced (physical phase deposition prototype under ultra-high vacuum) with the aim of obtaining local compositions covering the entire binary or ternary alloy composition space, AxBy C(1-x-y), x=01,y=01-x. The second step is surface characterization of the CSAF library. The key point is characterization with sufficient spatial resolution to enable point-by-point analysis. This two- or three-dimensional analysis can be carried out using methods such as X-ray photoemission spectroscopy, Auger nanoprobe or ToF-Sims. Finally, the third stage of this project involves spatially resolved measurements of targeted properties such as catalytic activity or corrosion resistance. These can then be correlated with the characteristics of the materials concerned (surface composition, electronic structure, etc.). By way of example, for an AlFeNi type material, it is possible to identify the trajectory through composition space of the critical aluminum concentration below which the alloy undergoes volume oxidation and above which it is passivated against surface corrosion. Of particular interest will be membranes in the form of Palladium (Pd) alloys that are capable of purifying dihydrogen from various sources of gas streams. A high level of H2 purity is required for fuel cell applications. Pd is usually alloyed with a second component (Cu, Ag, Au, etc.) to ensure mechanical stability and prevent the formation of hybrid phases. The role of the third component in the ternary alloy is generally to ensure the material’s high-temperature stability. This study could be extended to the corrosion resistance of sulfur-containing gases, which passivate the membrane surface and prevent the dissociative adsorption of H2 that precedes the transport of hydrogen atoms through most of the membrane. Understanding the dependence between composition and corrosion resistance in Pd alloys is essential for optimizing properties.
• Modeling degradation mechanisms in GaN-based devices: (Ecole Centrale Casablanca, UM6P). The aim of this project is to study the fundamental physics of electron transport in GaN nanodevices in order to investigate their degradation mechanisms. The research methodology consists of three parts: the first is theoretical and concerns a macroscopic model to describe electron transport in nanodevices. The second part concerns microscopic modeling to describe quantum transport in nanodevices and extract macroscopic quantities. The third part focuses on the design of an experimental protocol to study the degradation mechanisms of our nanodevices and to compare them with the two theoretical models.
• Molecular dynamics modeling of phosphorene growth: (Ecole Centrale Casablanca, UM6P). This work focuses on the study of phosphorene growth on metal substrates using a molecular dynamics approach. The stability of the structures is discussed, taking into account the orientation of the phosphorene sheets relative to the copper substrates over given temperature and pressure intervals, in order to understand the correlation between these different factors. The extraction of phosphorene sheets is also explored from an energy point of view.
• Modeling the structural and capacitive properties of carbon-based supercapacitors: (Ecole Centrale Casablanca, CIRIMAT Toulouse). This work focuses on the development of a mesoscopic model to predict the electrochemical performance of carbon-carbon supercapacitors at a much lower computational cost (almost 10,000 times faster) than microscopic molecular dynamics simulations. We adapt a lattice-based model that has shown promising results for simulating ion diffusion and predicting NMR spectra for species adsorbed on neutral porous carbons. The mission is to implement new functionalities to introduce the possibility of applying a potential to the modeled electrodes, and to modify the way diffusion is processed in an attempt to get closer to reality. This will enable more accurate systematic studies of structures containing a range of porous carbons with different pore size distributions (unimodal and bimodal). The functionalities implemented will also help to study the effect of solvation and pore size on capacitive properties.
• New giant magnetocaloric effect materials at very low temperatures: We will be working on the design and optimization of new giant magnetocaloric effect materials at very low temperatures for cryogenic applications.
• Modeling and simulation of thermodynamic and kinetic properties of hydrogen storage in 2D materials: Simulation and modeling of 2D materials (Arsenene). The aim of this project is to study the capacity of certain 2D materials for hydrogen storage using molecular dynamics and density functional theory.

FINANCIAL PROJECTS

• 2019-2025 HUB RAISE 2024 E2S: Development of all-solid-state batteries (industrial partners: Total-SAFT & Arkema).
• 2020- 2024 ANR TROPIC project ‘TowaRds inOvative PotassIum-ion full-Cell’. Development of new alternative electrochemical storage systems to lithium. (Theme: Sustainable, clean, safe and efficient energy)
• 2020 – 2025 E2S International Chair UPPA, USA (CMU – Pittsburgh) – UPPA (France) – Morocco (ECC): Study of ternary intermetallics and corrosion phenomena
• 2021- 2024 ANR Hyperslim project: ‘High Performance Stretchable Li-ion Microbattery’: Development of scalable lithium microbatteries under mechanical stress. (Theme: Sustainable, clean, safe and efficient energy).
• 2022 – 2025 Commissariat aux Energies Alternatives CEA Tech Bordeaux :
• 2022 – 2025 CIFRE TOTAL-SAFT – IPREM – ECC: physico-chemical characterization of electrode/electrolyte interfaces in high-voltage Li-ion batteries with TNO anode

Publications 2019-2023 :

Download publications 2019-2023 by clicking here.