Electronic properties of ice-metal interfaces

• Grant number: 24/18876-4
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2024
• End date: November 30, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Luana Sucupira Pedroza
• Grantee: Matheus Tierro de Paula
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

The study of solid/water interfaces (both liquid and ice) is of utmost importance for understanding processes such as photocatalysis, electrocatalysis, and others related to the development of more efficient and "clean" energy sources. From a fundamental standpoint, little is known about these heterogeneous interfaces, which involve a delicate balance between water-water and solid-water interactions. Computational simulations play a key role in advancing this field. In order to progress in the study of heterogeneous interfaces, it is essential to describe all the atoms in the system and their interactions using a first-principles methodology, i.e., one that does not rely on empirical parameters, such as Density Functional Theory (DFT). In this project, the student will study the structural and electronic properties of different phases of ice (XI and Ih) adsorbed on Au(111) metal surfaces.