Banca de QUALIFICAÇÃO: LANNA EMILLI BARBOSA LUCCHETTI

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE : LANNA EMILLI BARBOSA LUCCHETTI
DATA : 05/11/2021
HORA: 14:00
LOCAL: https://meet.google.com/nja-fdon-vcb
TÍTULO:

OXYGEN REDUCTION REACTION BY A 2-ELECTRON MECHANISM ON CERIA OXIDE SURFACES

PÁGINAS: 26
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

The rising contamination of the environment by organic pollutants, some of which show endocrine disruption activity and are associated with several health issues, motivates an urgent need for novel water treatment methods. The removal of these compounds from sewage and water remains a challenge since they come from several sources and have different chemical structures. Electrochemical advanced oxidative processes show remarkable potential for this application, where hydrogen peroxide is generated through the 2-electron pathway of the oxygen reduction reaction. This is a strong oxidizing agent, and it can break several organic pollutants and endocrine disruptors in a non-selective way. This study aims to investigate the oxygen reduction reaction and the hydrogen peroxide generation in carbon-based materials functionalized with metallic oxides using density functional theory (DFT) and computational methods. The first step was to investigate ceria (CeO₂) surfaces because of its remarkable experimental catalytic activity for this mechanism, exceeding the previous reference materials. We have studied the 2-electron pathway for oxygen reduction on different ceria cleaving directions (100), (110), (111), (221), and (331) by first-principle methods based on density functional theory. Our results show that the (100) surface is the most favorable for the H₂O₂ formation, with also the (331) crystallographic plane showing potential for good catalytic activity. With this work, we hope to correlate excellent experimental results previously obtained with atomistic information and generate theoretical data that might be employed for the synthesis and optimization of novel materials.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1544381 - MAURO COELHO DOS SANTOS
Membro Titular - Examinador(a) Externo ao Programa - 2218228 - LUANA SUCUPIRA PEDROZA
Membro Titular - Examinador(a) Externo à Instituição - CHRISTIANE DE ARRUDA RODRIGUES - UNIFESP
Membro Suplente - Examinador(a) Externo à Instituição - LEANDRO SEIXAS ROCHA - UPM