Seminário do Grupo de Simulação Aplicada a Materiais: Propriedades Atomísticas(SAMPA) do Departamento de Física dos Materiais e Mecânica - IFUSP
Nanocatalysts: When Morphologies and Chemical Ordering Matter
Dr. Francesca Baletto
Department of Physics, King´s College London, UK
Data: 22 de maio de 2015 (sexta-feira)
Horário: às 16h30min
Local: Sala de Seminários José Roberto Leite - Ed. Alessandro Volta (bloco C) - sala 110
Abstract:
In the endless search of new green alternatives for energy conversion other than fossil fuels burning, fuel cells play a major role, converting chemical energy into electricity with extremely high efficiency and small impact on the environment. Notwithstanding that platinum is one of the best materials for electrodes, its high price and its low resistance to poisoning motivate the efforts of researchers worldwide in finding possible cheaper substitutes. One way is lessening the amount of Pt reducing its size and mixing it with other elements. Numerical modelling can aid in understanding at molecular level the processes occurring at the interface between reactants and electrodes and to address how physicochemical properties of metallic nanoparticles depend on size, shape and chemical composition. Here we show how classical molecular dynamics and density functional theory simulations can be combined to address structural thermal stability and catalytic properties of Pt and Pt-!
based nanoparticles.
http://www.kcl.ac.uk/nms/depts/physics/people/academicstaff/baletto.aspx
