Download or read book Evaluating and Tuning Atomic-scale Interactions at Interfaces of Electrocatalytic and Electronic Materials Through First Principles Calculations written by Ellen Anne Murray and published by . This book was released on 2020 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Almost every major challenge we face, from developing renewable energy technologies to designing faster and more efficient microelectronics, relies on our ability to design and manufacture new materials that address these challenges. Given the overwhelming amount of design considerations involved in creating these materials, theoretical atomistic modeling can provide key insights into the properties of materials that can be difficult or impossible to ascertain experimentally. Furthermore, the highly parallel nature of theoretical models allows us to rapidly screen for promising materials in a manner that is less time consuming and expensive than in a laboratory. By interfacing atomic-scale models with experiments, we can provide a holistic view of materials properties and effectively design new materials. In this thesis, we utilize density functional theory (DFT) to examine the catalytic properties of electronic materials on an atomic scale and develop models that allow us to relate nanoscale properties to macroscopic observables used in experiments. In particular, we utilize ab initio molecular dynamics (AIMD) to evaluate the catalytic properties the water/electrode interface for Au(100), Au(111), and Pt(111) catalysts towards the oxygen reduction reaction (ORR) in alkaline media. Our holistic approach demonstrates that the catalyst structure/composition, hydrogen bonding from water, and coverage effects from spectator species on the catalyst surface come together to determine the overall activity of these interfaces. Additionally, we present a high-throughput screening study for identifying improved metal-alloy catalysts with improved formic acid oxidation activity. Finally, we utilize DFT calculations to evaluate graphene nanoribbon growth on Ge(001) with a focus on characterizing the interactions between graphene and the Ge surface. This work provides several examples of how atomic-scale theoretical modeling can be applied to gain key insights into catalytic materials. We use a holistic approach to modeling a wide range of interactions in both electrocatalysts and electronic material systems to determine catalyst properties. In the end, we show that this approach helps us identify atomic interactions that are necessary to describe the properties of materials.