Abstract
We performed molecular level simulations so as to elucidate the atomistic operation mechanism of fuel cell systems, which used the noble metal catalyst as an electrode. The performance of these catalysts is closely related to the energy efficiencies or maximum power of fuel cell vehicles, especially in the case of proton exchange membrane type fuel cell (PEMFC) that thought to be the current standard for automotive application. To this end, we have developed a simulation model that allows catalytic activity prediction based on quantum mechanics simulations.
