New materials based on two-dimensional structures applied to energy generation and storage

• Grant number: 25/04757-6
• Support Opportunities: Regular Research Grants
• Start date: February 01, 2026
• End date: January 31, 2028
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Julio Ricardo Sambrano
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
• City of the host institution: Bauru
• Associated researchers: Ana Valeria Santos de Lourenço ; Frank Güell

Abstract

Population growth and technological advances have created an increasing demand for energy generation and storage sources, fueled by the widespread use of smart portable devices (Industry 4.0), electric means of transportation, high-performance computing centers, and various other needs across different sectors of society. The widespread use of portable devices, electric transportation, and various needs across different sectors of society drives this demand. In this context, thermoelectric devices are notable for their ability to convert waste heat into electricity, offering innovative solutions for energy efficiency. On the other hand, sodium (Na) and potassium (K) batteries are gaining attention for their sustainability, lower production costs, and easier recyclability compared to traditional lead or lithium batteries. Additionally, these batteries have the potential for hydrogen retention in solid-state materials, making them promising alternatives for revolutionizing the energy sector. This project is aligned with the transition to sustainable energy systems, which have spurred the development of technologies that optimize energy resource usage. One of the main objectives is to investigate the potential of MXenes (specifically ZrNbC) as electrodes in Na and K batteries, evaluating their storage capacity and comparing their performance with conventional battery technologies.Furthermore, the project focuses on modeling and computational simulations of carbide and nitride MXenes, including Ti3C2, Ti4C3, TiN, Ti2N, Ti3N2, and Ti4N3. This will involve both single and multilayer models with various terminations (-O, -OH, -H, -F, and -Cl) to assess hydrogen adsorption, aiming to apply these nanostructures in energy storage. Additionally, the hermoelectric properties and storage capacity of lithium (Li) and potassium (K) in the Janus Sn2XY family structures (where X/Y = S, Se, Te) will be evaluated. The scientific contributions of this project will enhance the understanding of the physicochemical properties of MXenes and Janus monolayers, which aim to improve the efficiency and sustainability of these technologies by developing predictive computational models and proposing new approaches. The anticipated results will contribute to a better understanding of the processes at the atomic level, leading to the design of more efficient and environmentally sustainable devices that align with global energy transition goals and meet demands for ecologically responsible technologies. (AU)