Multiscale Computational Framework for Discovery of Active, Durable and Non-Precious Electrocatalysts for Fuel Cell Systems

Abstract

Innovative design of high functional materials in renewable energy systems plays a key role in powering transportation vehicles and portable electronics. This presentation introduces frontiers of research works by the first principles-based computational framework concerted on the purpose. As the example, nanoscale electro-catalysts in proton exchange membrane fuel cells (PEMFCs), Li-air batteries and solar cells for fuel generation are shown. It is clearly suggested that the method provide new design concept beyond conventional wisdom through the identification of fundamental descriptors and process mechanisms on and atomic level essentially leading to high efficiency of a whole system. The framework is potentially developed into a computational platform for the materials genome approach, which can substantially reduce the time period necessary from discovery to commercialization into markets of new materials.