Center for Functional Nanomaterials Seminar

This seminar will introduce a unique multiscale methodology based on quantum mechanical density functional theory and statistical mechanics, which allows treatment of systems of greater complexity than standard methods and leads to detailed understanding of issues involving nanoscale electrodes and their optimization for more efficient energy technologies. This rigorous formalism captures all interactions between alloys particles and gas phase chemical species with quantum mechanical accuracy, which enables to characterize atomic resolution of structures and materials properties as a function of particle size under device operational conditions. The approach was applied to Pt alloy nanoparticles to elucidate the effect of particle size and morphology on transport at the interface of nanoscale materials. The results offered an insight into the fundamental atomic processes that are important in the structure and stability of these materials, which is vital to the development of new, more efficient, materials for storage and catalysis. For example, we calculated ab-initio Pourbaix diagrams of Pt nanoparticles exposed to fuel cell operational conditions. On the basis of the results, novel ways to design highly active, cost effective and electrochemically durable electrode materials.