Exploring the potential of Ag-based semiconductors for biocidal applications using high-throughput calculations with Density Functional Theory

• Grant number: 23/03447-8
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: October 01, 2023
• End date: October 05, 2026
• Field of knowledge: Engineering - Materials and Metallurgical Engineering
• Principal Investigator: Miguel Angel San Miguel Barrera
• Grantee: Thiago Trevizam Dorini
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated scholarship(s): 25/07102-0 - Synergistic water-oxygen interactions for enhanced ROS production: An AIMD and DFT study on Ag-based semiconductors, BE.EP.PD

Abstract

The ongoing SARS-CoV2 pandemic has posed a significant challenge to global health,leading researchers to search for effective materials that can combat its spread. Ag-basedsemiconductor oxides have been identified as a promising solution due to their abilityto generate Reactive Oxygen Species (ROS) that can kill microorganisms and prevent itstransmission. This research proposal aims to further explore the potential of Ag-basedsemiconductors in combating the SARS-CoV2 virus and other microorganisms by applying a high-throughput computational approach using Density Functional Theory toanalyze the surface stabilities and reactivities of these Ag-based materials. The ultimategoal of this research is to improve public health outcomes by providing insights into themost effective Ag-based materials for ROS formation and the inhibition of microorganism transmission.