Authors: L. Blum, M.D. Legault, F.R. Zypman
Affilation: University of Puerto Rico, United States
Pages: 75 - 78
Keywords: ultracapacitors, batteries, catalysis, EAM
Transition metals and their oxides play an important role as catalyzers in chemical reactions occuring in modern batteries. In particular, ruthenium (Ru) has been identified as a promising candidate for use in next-generation batteries for electrical vehicle applications. An understanding of ruthenium's surface morphology in relation to its chemically active sites will clarify its use in these batteries and help optimize their design. A first-step in this understanding is achieved by providing means to calculate surface energies and investigate surface reconstructions within the framework of the Embedded Atom Method (EAM). The parameters that define the embedding function F and the pair potential for Ru are adjusted such that the elastic constants calculated from the EAM expressions reproduce experimentally known data. A Monte-Carlo Simulated Annealing algorithm is used for the fitting process. These best-fit parameters are then used to calculate the Ru surface energy.