Periodic Reporting for period 1 - MULTI2D (A Research Platform Addressing Outstanding Research Challenges for Nanoscale Design and Engineering of Multifunctional 2D Materials)
Période du rapport: 2023-09-01 au 2026-02-28
Materials science is an exciting research area, where we can design and build materials atom by atom, both through predictive simulations and, in some cases, through verifying experiments. During my ERC Starting Grant, I discovered a completely new family of three-dimensional (3D) atomic laminates, called i-MAX phases. These materials later became the foundation for developing a new subclass of two-dimensional (2D) materials known as i-MXenes, ultra-thin, sheet-like solids with ordered vacancies and unique electronic and chemical properties. Building on these discoveries, this project aims to take the next leap: creating the next generation of 2D materials beyond MXenes.
Our approach combines computer-based materials design with advanced synthesis techniques to identify and produce new materials by selectively removing atomic layers from 3D solids. Once obtained, these materials are engineered at the nanoscale to tailor their properties for applications in energy storage, catalysis, and environmental technologies. The project also explores how these materials can be used in real devices, such as batteries and supercapacitors, to improve performance.
The ultimate goal is to discover 2D materials that can replace critical or rare elements and enable greener, more efficient technologies. By uniting theory and experiments, this research will provide accelerated development of advanced materials and open new avenues for addressing global challenges in clean energy and sustainable technologies.
Our approach combines computer-based materials design with advanced synthesis techniques to identify and produce new materials by selectively removing atomic layers from 3D solids. Once obtained, these materials are engineered at the nanoscale to tailor their properties for applications in energy storage, catalysis, and environmental technologies. The project also explores how these materials can be used in real devices, such as batteries and supercapacitors, to improve performance.
The ultimate goal is to discover 2D materials that can replace critical or rare elements and enable greener, more efficient technologies. By uniting theory and experiments, this research will provide accelerated development of advanced materials and open new avenues for addressing global challenges in clean energy and sustainable technologies.
The project has significantly advanced both theoretical and experimental frontiers in the discovery of novel one- and two-dimensional (1D/2D) materials beyond conventional MXenes. The first major achievement is the development of a high-throughput theoretical framework capable of predicting 2D materials obtainable through chemical exfoliation of 3D precursors. By combining first-principles calculations with thermodynamic and chemical reactivity models, this method screened over 66,000 known 3D compounds and identified 119 candidates with selective etchability. The approach, published in Science, represents a major conceptual advance in computational materials design, enabling rational exploration of 2D materials far beyond the established MAX phase chemistry. Experimental validation led to the discovery of a new 2D compound, Ru2SixOy, obtained by selective etching of Y from YRu2Si2, confirming the predictive power of the framework and expanding the accessible 2D materials landscape.
The second major achievement concerns the scalable synthesis of nanostructured TiO2 with extremely large surface area and tunable morphology. A new low-temperature (<100 °C), water-based process was established to produce one-dimensional lepidocrocite titania (1DL) nanofilaments that self-assemble into porous or quasi-2D architectures. These nanomaterials exhibit strong optical and electrochemical performance, demonstrated in visible-light photocatalysis and high-power supercapacitors. Together, these breakthroughs combine predictive theory with sustainable synthesis, establishing a platform for next-generation materials for energy, catalysis, and environmental applications.
The second major achievement concerns the scalable synthesis of nanostructured TiO2 with extremely large surface area and tunable morphology. A new low-temperature (<100 °C), water-based process was established to produce one-dimensional lepidocrocite titania (1DL) nanofilaments that self-assemble into porous or quasi-2D architectures. These nanomaterials exhibit strong optical and electrochemical performance, demonstrated in visible-light photocatalysis and high-power supercapacitors. Together, these breakthroughs combine predictive theory with sustainable synthesis, establishing a platform for next-generation materials for energy, catalysis, and environmental applications.
The project outcomes hold strong potential for both scientific and technological impact. For the first main achievement, the theoretical framework for predicting new two-dimensional materials represents a transformative tool for accelerating materials discovery. Continued refinement of the methodology, together with integration into open materials databases and AI-assisted workflows, will further enhance its predictive accuracy and broaden its usability within academia and industry.
For the second main achievement, efforts are now focused on improving the scalability and reproducibility of the synthesis routes. Building on the exceptional results obtained for the one-dimensional TiO2 filaments, and given TiO2’s well-established role in energy storage and conversion technologies after doping or surface modification, we have conducted an initial market analysis and are currently exploring commercialization pathways. Discussions are ongoing with industrial partners active in the energy and materials sectors to assess application potential and routes for technology transfer. Support for further applied research, demonstration activities, and IPR development will be key to enabling successful uptake and real-world implementation of these results.
For the second main achievement, efforts are now focused on improving the scalability and reproducibility of the synthesis routes. Building on the exceptional results obtained for the one-dimensional TiO2 filaments, and given TiO2’s well-established role in energy storage and conversion technologies after doping or surface modification, we have conducted an initial market analysis and are currently exploring commercialization pathways. Discussions are ongoing with industrial partners active in the energy and materials sectors to assess application potential and routes for technology transfer. Support for further applied research, demonstration activities, and IPR development will be key to enabling successful uptake and real-world implementation of these results.