Computational exploration and atomistic modeling of ceramic materials for direct ethanol Solid Oxide Fuel Cells (SOFCs)

• Grant number: 24/10565-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: August 01, 2024
• End date: December 18, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Julio Romano Meneghini
• Grantee: Pedro Antonio Santos Florez
• Host Institution: Centro de Pesquisa para Inovação em Gases de Efeito Estufa. 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

This project proposes an innovative investigation to identify ideal ceramic materials as electrolytes in solid oxide fuel cells (SOFCs) that operate with direct ethanol. Through the employment of advanced computational modeling and machine learning techniques, the aim is to select the most promising materials to enhance the performance of SOFCs, considering both energy efficiency and the reduction of CO2 emissions, as well as evaluating their mechanical properties at the molecular level, which are still poorly understood with ethanol as a fuel. The methodology involves the use of machine learning algorithms to analyze a vast range of materials data, including first-principles calculations and experimental information, with the objective of identifying viable candidates as electrolytes for SOFCs operating with ethanol. Subsequently, molecular dynamics simulations will be conducted to explore the mechanical and transport properties, as well as the interfaces between the electrodes and electrolytes of these materials at the atomic scale, in order to deeply understand their behavior, interactions, and compatibility. Close collaboration with a multidisciplinary team will allow for the validation of simulation results with experimental data, ensuring the reliability and relevance of the findings. Based on these analyses, the most promising ceramic materials will be selected as electrolytes for SOFCs, considering not only their transport properties but also their chemical stability and mechanical properties, significantly contributing to the advancement of SOFC technology. (AU)