Ab initio molecular dynamics of water/metal interfaces

• Grant number: 20/16593-4
• Support Opportunities: Scholarships in Brazil - Master
• Start date: February 01, 2021
• End date: February 28, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: Max Planck Society for the Advancement of Science
• Principal Investigator: Luana Sucupira Pedroza
• Grantee: Graciele Martins Arvelos
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated research grant: 17/10292-0 - Atomistic simulations of electrochemistry, AP.JP

Abstract

Finding a solution to obtain energy in a more efficient and "clean" way is one of the most important scientific and technological problem nowadays. An important part of the electrochemical devices is the solid/liquid interface, where the charge transfer can occur. For a better understanding of the processes that occur in these electrochemical cell it is important to have a fundamental and quantitative insight about the structure and electronic properties of the interface. Therefore, in this work we will perform ab initio Molecular Dynamics (AIMD) at different water/metal interfaces, with and without an external potential bias applied (AU)