DFT Modified Poisson-Boltzmann calculations on electrode reactions in fuel cells technology

25 January 2013 (Fri), 16:15 - 17:00

Auditorium, 1F, WPI-MANA bldg. Namiki site

Dr. Ryosuke Jinnouchi / 陣内亮典氏

Electrochemitry Div., Toyota Central R&D Labs., Inc./ 豊田中研

DFT Modified Poisson-Boltzmann calculations on electrode reactions in fuel cells technology

This short talk presents a theory for electrified liquid-solid interfaces we have developed, which employs the density functional theory (DFT) and a modified Poisson-Boltzmann (MPB) theory for describing Helmholtz layers and diffusion layers in long-ranged electric double layers, respectively. After a brief description on the equations and models used in this theory, results are presented on applications to electro-oxidation of Pt surfaces, specific adsorption of sulfuric acid anion and underpotential deposition of Cu. Those results show that the theory can predict, with a useful accuracy, the reversible potentials of electron transfer reactions in both non-adsorbed and adsorbed phases.

Dr. Yoshitaka Tateyama(館山佳尚)