First principles calculations applied to understand catalyst and solvent effects on the conversion of CO2 into C2+ products

• Grant number: 22/15960-9
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: February 01, 2023
• End date: January 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Agreement: BG E&P Brasil (Shell Group)
• Principal Investigator: Caetano Rodrigues Miranda
• Grantee: Giliandro Farias
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Company: Universidade de São Paulo (USP). Escola Politécnica (EP)
• Associated research grant: 20/15230-5 - Research Centre for Greenhouse Gas Innovation - RCG2I, AP.PCPE

Abstract

The conversion of CO2 into valuable fuels and chemicals using electrochemical CO2 reduction reaction (CO2RR) has drawn significant attention due to the possibility of tuning selectivity and faradaic efficiency by changing the catalyst on the cathode. In this project, the candidate will use first-principles calculations to study previously screened catalysts that could improve ethanol, formic acid, and acetic acid yield. We will use machine learning techniques to identify correlations and patterns from large amounts of data and improve the intended results. By understanding the stability of intermediates of desired pathways, we will be able to have a picture of the mechanisms of the formation of C2+ products. The role of the solvent and the cations present in the electrolyte will be considered. (AU)