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Ligand design towards CO2conversion by coordination compounds

Grant number: 22/04724-2
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): August 01, 2022
Effective date (End): July 31, 2025
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
Principal Investigator:André Luiz Barboza Formiga
Grantee:Maurício Portiolli Franco
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Host Company:Universidade Estadual de Campinas (UNICAMP). Instituto de Química (IQ)
Associated research grant:17/11986-5 - Generation and storage of New Energy: bringing technological development for the country, AP.PCPE
Associated scholarship(s):24/00144-7 - Effect of amines in CO2 reduction reaction in electrocatalysis employing coordination compounds, BE.EP.PD

Abstract

This project aims to contribute to mending the environmental impact caused by CO2 accumulation atmosphere through carbon dioxide reduction reactions. Computational chemistry methodologies will be employed to study a wide range of reaction paths that explain the reactivity of coordination compounds containing ruthenium and cobalt which are capable of acting as (electro)catalysts in the CO2 reduction reaction producing carbon monoxide, formiate, and carbonate. Also, competitive paths that produce molecular hydrogen will be explored. We will study several heteroleptic coordination compounds with imidazoles ligands and their structural-activity relation inspired by a few catalysts containing N-heterocyclic ligands. Imidazoles ligands are the main focus of research in the supervisor's group in the last years, in which the ligand structures can be bi- or tridentate and have imidazole analogs. The Turnover Frequency (TOF) parameter will be used to compare experimental data set against computational simulations, TOF will be obtained by Span Energy Model by Density Functional Theory (DFT) and/or Wave-Function Theory (WFT) calculations of the catalytic cycle under implicit solvatation methods. Other experimental parameters will also be simulated such as reduction potentials, lability, among others to increase the amount of data to predict and explain the reactivity of the chosen compounds. (AU)

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