Applications of nanostructures for heterogeneous catalysis: an introduction to computational material simulations

• Grant number: 22/16913-4
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2023
• End date: December 31, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Caetano Rodrigues Miranda
• Grantee: Daniel Monteiro Pereira
• 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

he goal of this project is to introduce molecular modeling techniques for applications on fuel cell technologies. We will focus on applying molecular modeling techniques to explore nanostructured materials as alternative catalysts for fuel cells. As a specific objective, we would study the functioning of fuel cells based on ethanol. Based on first principles calculations, the structural properties and thermodynamics will be determined.