AXIS B Catalysis and Materials for Energy and Environment

This theme aims at developing new ways for 1) the production of value-added chemicals from raw materials through catalytic processes, 2) the conversion and storage of energy through physical-chemical processes and 3) the detection, capture and degradation of pollutants.

Innovative Catalytic Methodologies for Biomass conversion and CO₂ activation.

Reactions and processes implementing renewable reactants (CO₂ and biomass), displaying improved atom-economy and/or functioning under mild conditions are targeted to ultimately provide the bulk and fine chemicals supplied by the chemical industry.

Along these lines,transformations and shortcut catalyzed synthetic routes to value-added chemicals under environmentally friendly conditions, i.e.using clean oxidants or reductants, enzymatic or electrochemical methods, and developing complementary methodologies such as electro- and photocatalysis, microwave, flow chemistry, high-throughput screening, supported homogeneous catalysis, non-conventional media, are looked for.

Energy Conversion and Storage.

The three challenges to tackle are:

1- Development of materials and devices forH₂ production, storage and use, based on cost-effective molecular systems or materials as well as catalysts for Proton Exchange Membranes (PEM) or Solid Oxide (SO).

2- Development of molecular systems, materials or devices for the direct conversion of solar energy into chemical energy by photoelectrochemical processes.

3- Development of highly efficient electrochemical storage energy materials for renewable energy production and mobility applications implementing various solutions. High energy and long lifetime electrodes for advanced Li-ion batteries (the most mature), high-energy and stable anodes for Mg-ion batteries (more prospective), and advanced nanostructured materials for supercapacitors (a requirement in the transportation sector) are targeted.

Depollution and remediation.

Depollution processes (including pollutant storage, detection and degradation) based on materials structured at different levels are targeted. Innovative catalytic porous materials exhibiting stability, renewability and eco-compatibility must be developed by integrating chemo-, photo- or electro-responsive molecules, supramolecular assemblies or nanoparticles within adapted matrices (surfaces, polymers or functional materials).

Coordinateurs:

• • Frédéric BANSE
  • Pierre MIALANE
  • Thierry GACOIN

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AXIS A Multi-catalysis, cascades and compartimentalization

Synthetic organic chemistry has considerably expanded in the last thirty years with the development of methods that theoretically enable the synthesis of any kind of complex natural products, even on a large scale. However, many issues remain to be addressed because new regulations and environmental constraints enforce to envision a more efficient organic synthesis that must combine the issues of conversion, selectivity, diversity and complexity with that of sustainability. The organic chemists should now include in their synthetic planning the notions of atom- and step-economy, toxicity of waste, energy cost, and recycling process. The design of multicatalytic cascades for the formation of complex molecules, to this end, can provide a solution to this challenge.

The search for modular catalytic systems able to mediate the formation of complex products, whose structure can be fine-tuned
according to the reaction conditions, should provide a unique tool to create libraries of high added value molecules from simple synthons ideally derived from biomass.
Accordingly, the main goal of this priority theme is the design of a chemical toolbox that allows for performing multi-catalyzed cascade transformations leading to the one pot formation of complex molecular architectures.
This challenging issue is addressed following different approaches:
- The design, synthesis and characterization of multifunctional catalysts,

- The design of multicatalytic systems through compartmentalization,

- The development of new cascade reactions towards molecular diversity and complexity.

Coordinateurs:

• • Philippe DAUBAN
  • Emmanuelle SCHULZ
  • Xavier MOREAU

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AXIS C Smart materials and interfaces

Smart or active materials have properties significantly impacted in a controlled fashion by external stimuli and are used in various fields such as sensors, information processing, memories, lighting systems. The current developments deal with 1) materials that can perform more than one task or that can be manipulated by several independent stimuli; 2) novel systems with reduced environmental impact or increased durability; 3) devices with elaborate architectures to tune the coupling between the materials and their environment. Three objectives has defined:

Fine tuning of light parameters in emissive materials.Emission of lightby materials can betriggered by different stimuli (light, electricity…), which is of special interest in lighting and sensing to control intensity, color, polarization and direction of the emitted light. Conjugated molecular materials, specific phosphorescent metal-ion, and doping of inorganic materials will be considered. Devices design and its effect on performance and stability in operating conditions will be taken care of. The challenge will be to isolate new materials with controlled compositions or shapes that allow for fine tuning of their properties.

Design of molecules, inorganic compounds, hybrid materials or heterostructures as smart responsive materialsfor the elaboration of sensors, systems dedicated to environmental and security issues, optoelectronic and information technologies. The search for new molecular architectures, exotic states of matter, synergetic effects through magnetic exchange, energy transfer or mechanical coupling within heterostructures, compounds at the verge of phase transitions are efficient approaches to reversibly change material properties by an external trigger. The main challenge is a deep understanding of the underlying mechanisms to better control response time, increase sensitivity by optimizing the coupling between the environment and the transducing element and improving specificity for sensing and monitoring applications.

Bioinspired and biointegrated materials.Multi-component nanoparticles with complementary functions(drug loading, active targeting, imaging…) or stimuli-responsive properties will be developed for drug delivery and bioimaging.Thin films and nanostructured biosurfacesof various composition, surface functionalization and microstructural organization (Langmuir-Blodgett films, heterostructures…), will also be designed to build responsive devices (biosensors, biofuel cells, biochip…) or anti-biofouling surfaces. The challenge lies in the control of the spatial organization, stability and confinement of active bio-components on solid surfaces, improvement of charge transfer kinetics.

Coordinateurs:

• Clémence ALLAIN
• Damien AUREAU
• Denis TONDELIER

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AXIS D Multifunctional probes and multiscale strategies

This theme builds on the achievements of the previous T1 axis, but also targets interaction with a widened community of physical chemists and life-science chemists from Paris-Saclay. It will base on state-of-the-art experimental platforms and computational facilities, and develop new analytical and computational methods.
Synergy between highly diverse platforms, methodology skills, and chemists, will be fostered to bring new ad hoc models and multiscale and multi-method analytical approaches, to address questions on complex systems and functions, in which chemistry brings essential insights. It encompasses the development of multi-dimensional analytical innovative couplings, the prediction of molecular structures, the characterization of reaction and interactions pathways, the use and development of both experimental methods and multi-scale computational modeling for a better micro- and macroscopic understanding of catalysis, chemical reactivity in the condensed and gas phases, at the interfaces, or in confined materials. The results will contribute to the other priority themes by helping deciphering and/or predicting the fundamental processes underlying the properties and functions of molecules and materials prepared or designed within these themes.
Chemistry has strong interfaces with physics, physical chemistry and life science. The underlying fundamental processes driving the properties of (bio)molecular architectures or materials are profoundly multiscale and multifunctional, and crucial for the design of these objects within the CHARM3AT priority themes. The theoretical and experimental platforms (including national facilities such as Synchrotron SOLEIL, IR-RMN, FRISBI, etc.) available within the perimeter of Paris-Saclay will be used to reinforce the partnership between chemists, physicists and biologists.

Topologic and electronic density driven generation of alkali cation complexes”
H. Boufroura, S. Poyer, A. Gaucher, C. Huin, J-Y. Salpin, G. Clavier, D. Prim
Chem. Eur. J., 24, 8656-8663 (2018)

Figure. Gauche : Spectre RMN 31P d’un cluster de cuivre (haut), et spectre simplifié (milieu), permettant une mesure aisée des couplages J pour les 3 sites P1, P2 et P3. Droite : comparaison entre déplacements chimiques du 31P expérimentaux et calculés, montrant le bon accord fournit par le code CASTEP.

Figure. LC-MS (left) and ion mobility experiments (right) onto [M+Ag]+ ions using different solvent conditions.

Coordinateurs:

• • Jean-Yves SALPIN
  • Carine VAN HEIJNOORT
  • Fabienne BERTHIER

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