Banca de QUALIFICAÇÃO: FRANCISCARLOS SANTOS SOARES

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE: FRANCISCARLOS SANTOS SOARES
DATA: 03/03/2025
HORA: 14:00
LOCAL: Remota
TÍTULO: Computational assessment of direct CO2 hydrogenation catalyzed by iron porphyrin
PALAVRAS-CHAVES: CO2 reutilization, molecular hydrogentaion, DFT, metalloporphyrin
PÁGINAS: 10
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Química Inorgânica
ESPECIALIDADE: Campos de Coordenação
RESUMO:

Carbon dioxide (CO₂) emissions drive climate change, highlighting the need for innovative capture and conversion strategies. Catalytic hydrogenation, using affordable and abundant catalysts, offers a promising solution. In this study, we computationally evaluate, using DFT approach, iron porphyrins as potential promoters of CO₂ hydrogenation, focusing on the mechanism and the influence of iron oxidation states and spin state. Our analysis reveals that iron porphyrins in the 2+ oxidation state with singlet spin exhibit the highest catalytic stability, while the 3+ state fails to complete the catalytic cycle. Moreover, the inclusion of a base, such as trimethylamine, during CO₂ coordination significantly enhances the process efficiency. Our approach explored the potential energy surface associated with this mechanism. These findings offer insights into the potential of metalloporphyrins as effective catalysts for converting CO₂ into valuable products.

MEMBROS DA BANCA:
Presidente - 2057327 - EGIL DE BRITO SA
Interno - 778.***.***-91 - FRANCISCO DAS CHAGAS ALVES LIMA - UESPI
Externo ao Programa - 1548848 - EDUARDO COSTA GIRAO
Externo à Instituição - 941.***.***-20 - ATAUALPA ALBERT CARMO BRAGA - USP