The transversal computational infrastructure

The cross-cutting computational infrastructure consists of a database (DB) that is visible to all platform services and a workflow that acts as a “director” of the different services. The workflow is driven by Artificial Intelligence and BigData technologies to “learn” from the data and optimize the design of new materials. The engine of this infrastructure will be the supercomputer CRESCO, installed at the C. R. ENEA Portici, on which will be implemented HPC (High Performance Computing) technologies both for data management and for the development and implementation of a library of numerical codes for molecular modeling. The application cases to be developed are framed within three areas of research in the energy sector considered central to facilitate the process of energy transition: electrochemical storage – batteries, electrolyzers and photovoltaics. As shown in the Figure below, the IEMAP platform will be structured to implement a cyclic process in which the following operational phases are planned from left to right:

• material modeling activities;
• synthesis and experimental characterization ;
• environmental impact assessment.

If the material does not meet the requirements of the intended application, the entire process is repeated by requesting new indications to the modeling in order to better address the horizontal experimental activities.

The entire process is repeated until a set of materials with the desired characteristics is identified.

Materials for electrochemical storage In the case of materials for electrochemical storage, the lines of activity concern:

• cathode materials with the development of a high performance automated synthesis and characterization system;
• innovative electrolytes (ionic liquids) synthesized and characterized through automated processes;
• anodic materials for which it is expected the production and rapid testing of silicon powder with controlled particle size and chemical composition through automated processes.

It will also be developed and implemented an automated methodology for the formulation of inks, aimed at the production of electrodes by rotogravure printing. Finally, a process for sustainable recovery of materials from end-of-life electrochemical storage systems will be developed.

Materials for electrolyzers In the case of materials for electrolyzers, low temperature (alkaline membrane AEM and polymeric PEM) and high temperature (PCE) electrolyzers will be considered. With reference to AEMs the activity will be directed to the automated synthesis of composite anion exchange membranes. For PEMs, the synthesis of low critical material catalysts (CRMs) will be carried out using rapid deposition techniques for use in innovative regenerative electrolysers. Finally, for PCEs the focus will be on the development of mixed proton-electronic conduction and/or composite electrodes and electrolytes, with different synthesis methods and interfaces based on machine learning (ML) techniques.

Materials for photovoltaics In the case of materials for photovoltaics, the development of advanced solutions for utility-scale and building integration (BIPV) is expected, by researching and studying advanced materials, device architectures and processes. In particular, will be developed

• innovative perovskite thin-film solar cells through industry-relevant processes;
• sustainable methodologies and techniques for the recovery of materials from end-of-life photovoltaic panels;
• InGaP/Si PV devices for applications in luminescent concentrator panels;
• hybrid and integrated PV-accumulator devices, with two and three terminals, for the management of the intermittence of the solar source, suitable for building integration applications also in indoor environments.

Furthermore, technical reports will be produced describing the research and experimentation activities carried out and the main results achieved, as well as publications in scientific and popular magazines and at national and international conferences.