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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
Status:Discontinued
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.

News published in Agência FAPESP Newsletter about the scholarship:
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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DORINI, T. T.; SAN-MIGUEL, M. A.. Accelerating rational design of oxide surfaces: The PS-TEROS workflow for automated surface stability analysis. Applied Surface Science, v. 714, p. 9-pg., . (23/03447-8, 13/07296-2, 17/26105-4)