Banca de QUALIFICAÇÃO: GRACIELE MARTINS ARVELOS

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
DISCENTE : GRACIELE MARTINS ARVELOS
DATA : 05/07/2022
HORA: 14:00
LOCAL: Sala 302A do Bloco B do Campus Santo André da Universidade Federal do ABC
TÍTULO:

Ab initio simulations of water/metal interfaces

PÁGINAS: 80
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Física
SUBÁREA: Física da Matéria Condensada
ESPECIALIDADE: Estruturas Eletrônicas e Propriedades Elétricas de Superfícies; Interf. e Partículas
RESUMO:

New ways of generating clean energy are related to water/metal reactions, via electrochemical and heterogeneous catalysis processes. In this sense, the characterization at the atomic level of these processes is fundamental for the improvement of the current ones and the development of new renewable energy sources. Therefore, it is necessary to understand the dynamics and electronic properties of the water/metal interface, as well as the system responses to external perturbations. In this way, Density Functional Theory (DFT) was used to characterize the interactions of the adsorption processes at the water/palladium interface, in which the effects of dispersion forces were considered by theVDW-BH functional and PBE functional was also used. Geometric, energetic and vibrational properties were analyzed. In possession of these characterizations, it was possible to perform preliminary calculations of the application of an external potential on the system using the formalism of Non-equilibrium Green's Function formalism (NEGF).

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1309493 - PEDRO ALVES DA SILVA AUTRETO
Membro Titular - Examinador(a) Interno ao Programa - 1760410 - JEVERSON TEODORO ARANTES JUNIOR
Membro Titular - Examinador(a) Externo ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Suplente - Examinador(a) Interno ao Programa - 2249395 - THIAGO BRANQUINHO DE QUEIROZ
Membro Suplente - Examinador(a) Interno ao Programa - 1544408 - GUSTAVO MARTINI DALPIAN
Membro Suplente - Examinador(a) Externo à Instituição - ALEXANDRE REILY ROCHA - UNESP