CBE PhD Dissertation Defense | Understanding and Predicting the Chemical Properties of Complex Oxides using First-principles Methods

Abstract: 

Transition metal oxides are at the forefront of several applications in catalysis, energy conversion and storage, and are bound to play a pivotal role in our transition to a sustainable energy future. However, vast differences in the electronic structure among different transition metal oxides make them highly complex materials to understand and predict chemical properties for a given application. The results of this thesis aims at providing some insights into bettering our understanding of these complex oxides through a first-principles approach, and also provides paths to improve the predictability of chemical properties as it pertains to heterogeneous catalysis. Through the extensive use of density-functional theory calculations, a detailed analysis of the electronic structure, and ab-initio molecular dynamics coupled with enhanced sampling methods, this thesis aims at better understanding perovskite and rutile oxides for their applications as electrocatalysts in water-splitting and as catalyst supports in thermal catalytic applications.