Optimizing the efficiency and cost of catalysts for sustainable energy applications : First-Principles Density Functional Theory studies

Abstract

In this thesis, I tackled, on two key fronts, the challenge of designing optimal catalysts for a sustainable future built on renewables. On the efficiency front, I studied electrochemical water-splitting, a reaction important for on-demand renewable energy conversion. I presented the electronic origin and feasibility of surface lattice oxygen participation during the kinetic bottleneck of the water-splitting reaction on perovskites with competing reactions, solvent effects and vacancy effects. On the cost reduction front, I provided design guidelines based on electronic structure modifications that employ core-shell nanoparticle architectures to reduce the loading of expensive noble metal catalysts.