This report shows the results of computational investigations on anode and cathode materials for sodium ion batteries. Specifically, the materials investigated are MXenes and two cathodes containing the phosphate group, which is known for its ability to increase thermal and chemical stability compared with oxide-based cathode materials. Regarding MXenes, which were studied in RSE as active materials for anodes in sodium-ion batteries, we proceeded to: i) investigate the effect of additional chemical groups (e.g., sulfur) capable of functionalizing the lamellae surfaces of MXenes themselves, comparing the results with what had already been conducted in the previous LA; ii) investigate process energies associated with the intercalation and diffusion of sodium ions within the structure of MXenes Ti3C2-Tx. For cathode materials, the replacement of 10% V with Ni in Na3V2(PO4)2F3 was also investigated.
Particular emphasis is placed on the second part of the report, which illustrates a new cross-platform software environment with a graphical user interface dedicated to the study of crystals, namely “CryStIE”.
CryStIE was created to integrate the functions of analysis and visualization of experimental and computational data. The creation of this software environment stems from the growing need for a tool that allows a combined computational-experimental approach in energy materials research. Currently, an integrated study requires the use of an increasing number of different application packages with data formats that are not always compatible with each other and not always available on all platforms.
The overall goal of the project is to provide a software tool capable of handling the main data formats used in the field of materials science, particularly for the study of crystal structures, integrating the fundamental analysis functions within it and, for more complex functions, linking the different existing software tools together, allowing the user to create and manage the relevant input/output files.
In this first phase of the project, we explored the possibility of developing such an environment, identifying the fundamental software tools and libraries needed for such development, and creating a basic architecture for the environment, with a modular approach into which new functionality can later be inserted relatively easily. The second goal in the implementation of CryStIE was to create an application that can run on the three major platforms (Windows, Linux, and macOS), after appropriate installation, without further code intervention.