Synergistic water-oxygen interactions for enhanced ROS production: An AIMD and DFT study on Ag-based semiconductors

• Grant number: 25/07102-0
• Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
• Start date: December 01, 2025
• End date: November 30, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
• Principal Investigator: Miguel Angel San Miguel Barrera
• Grantee: Thiago Trevizam Dorini
• Supervisor: Calatayud Monica
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Institution abroad: Université Paris-Sorbonne (Paris 4), France
• Associated to the scholarship: 23/03447-8 - Exploring the potential of Ag-based semiconductors for biocidal applications using high-throughput calculations with Density Functional Theory, BP.PD

Abstract

This project aims to optimize the production of Reactive Oxygen Species (ROS) on Ag-based semiconductor surfaces by integrating large-scale ab initio molecular dynamics (AIMD) using CP2K with advanced Density Functional Theory (DFT) calculations. Focusing on model Ag3PO4 surfaces, this research proposal aims to investigate synergistic H2O and O2 adsorption under realistic conditions to capture how surface terminations, oxygen vacancies, and undercoordinated Ag clusters drive ROS formation. Car-Parrinello AIMD simulations will illuminate dynamic processes such as electron-proton transfer and reactive intermediate stabilization, while complementary DFT analyses-performed in CP2K's Quickstep module or VASP-will refine electronic properties including density of states, charge transfer pathways, and binding energetics. By systematically correlating atomistic simulations with electronic-structure insights, this project aims to establish design principles for optimizing ROS generation on Ag-based semiconductors. The resulting methodologies and findings will contribute to the development of multifunctional materials with enhanced biocidal and photocatalytic capabilities, foster cross-institutional collaborations between Sorbonne University and UNICAMP, and catalyze broader advances in computational materials science. (AU)