Banca de QUALIFICAÇÃO: JOÃO PEDRO COSTA RHEINHEIMER

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : JOÃO PEDRO COSTA RHEINHEIMER
DATE: 07/03/2024
TIME: 10:00
LOCAL: Sala 303 do Bloco B do Campus de Santo André da Universidade Federal do ABC
TITLE:

Nuclear quantum effects for water molecules adsorbed in metallic surfaces

PAGES: 65
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUBÁREA: Física da Matéria Condensada
SPECIALTY: Estruturas Eletrônicas e Propriedades Elétricas de Superfícies; Interf. e Partículas
SUMMARY:

The water-metal interface is present in various systems related to catalysis, electrochemistry and green hydrogen production. In these processes, the water dissociation reaction plays an important role, making an atomistic description essential for a better understanding of the phenomena. However, such a description is not a simple task due to the quantum nature of the system, both electronic and nuclear, the latter due to the small mass of the hydrogen atoms. From the point of view of computer simulation, there are several methods that can be used to describe a system like this, each with a different degree of accuracy and taking into account different aspects of the system, such as quantum nuclear effects. Therefore, in this work we analyze the interaction and dissociation reaction of a water monomer adsorbed on a Gold (111) surface, using different atomistic computer simulation techniques. We characterized the system using Density Functional Theory (DFT) and the dissociation barrier was obtained using the Nudge Elastic Band (NEB) method. In addition, the Transition Tube Sampling (TTS) method was implemented and used to sample configurations used to train a force field generated by neural networks (NNP).

COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 1309493 - PEDRO ALVES DA SILVA AUTRETO
Membro Titular - Examinador(a) Externo ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Titular - Examinador(a) Externo à Instituição - JAMES MORAES DE ALMEIDA
Membro Suplente - Examinador(a) Interno ao Programa - 1957564 - CEDRIC ROCHA LEAO
Membro Suplente - Examinador(a) Externo à Instituição - ALEXANDRE REILY ROCHA - UNESP
Membro Suplente - Examinador(a) Externo à Instituição - FILIPE CAMARGO DALMATTI ALVES LIMA