Theoretical Studies, Based on Density Functional Theory, on Elementary Processes in Fuel Cells

• Grant number: 24/23548-6
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2025
• End date: November 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Caetano Rodrigues Miranda
• Grantee: Gabriela Volpini Soffiati
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 20/01177-5 - From fundamental to applied science: new frontiers in fuel cell technologies, AP.SPEC

Abstract

The world is searching for alternatives, as energy dependence on oil, a nonrenewable source, is unfeasible with population and consumption growth. Solid oxide systems are capable of converting chemical energy into electrical energy, with high efficiency and low levels of CO2 emissions. Therefore, advancing their viability in Brazil could be a fundamental turning point for the future energy scenario. While significant progress has been made in developing this technology, studies and improvements are still necessary for the large-scale application of these devices, especially considering the use of bioethanol as fuel and operation at intermediate temperatures. In this context, this postdoctoral research project aims, through calculations based on density functional theory, to fundamentally understand the elementary processes starting from ethanol in solid oxide cells, considering catalyst, support and other effects. This theoretical approach, combined with machine learning, macroscale simulations and experimental methodologies, will be essential in driving the development of advanced high-performance materials.