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Seminário de Matéria Condensada

Data: quinta-feira, 18/09
Horário: 11h
Local: sala 201

O seminário dessa semana será apresentado por Luana Pedroza,
pesquisadora em estágio de pós-doutorado no IFT-UNESP. O título é
First principles simulations of metal/water interfaces. O resumo
encontra-se a seguir.

Understanding the interaction of the water-metal system at an atomic
level is extremely important in in electrocatalysis for fuel cells
applications and electrodes for hydrogen evolution in photocatalysis
among other systems. Understanding liquid ordering at the interface
involves a detailed study of the nature of the interactions between
water-water and water-substrate. In that sense, a first principles
description of all components of the system is the most appropriate
methodology to be used.
In this work we analyze in detail the structural, dynamic and
energetic properties of liquid-water interacting with (111) Au and Pd
surfaces at ambient temperature, using first principles molecular
dynamics.

We also present a methodology to study an electrochemical cell in the
presence of an external bias applied to the electrodes. We combine
density functional theory (DFT) and non-equilibrium Green's functions
methods (NEGF) to provide a more quantitative connection between the
macroscopic voltage and the microscopic interfacial charge
distribution, thus simulating a realistic out-of-equilibrium open
system.