Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
DOI: https://doi.org/10.29363/nanoge.matsusfall.2024.103
Publication date: 28th August 2024
Functional materials are important for applications in the fields of catalysis and renewable energy. Specific functionalities include charge transport through electronic material components as well as catalytic reactivity on material surfaces. In the talk, I will advocate that there is a relation between charge transport efficiency and reactivity, and therefore developing novel algorithms that calculate both are important for better understanding of intrinsic material limitations. We cover our latest results in developing and using charge transport calculation methods and demonstrate them on catalytic materials. Our home code is developed on a user-friendly GUI and enables to use widely available Density Functional Theory results as input. The methodology is demonstrated on several generic materials such Fe2O3 on top of graphene, a well-studied water oxidation catalyst. We have calculated the cumulative probability of a charge to reach hematite's surface using a wave propagation simulator. Graphene supported hematite has higher cumulative probability of charge transfer than bare hematite. Graphene supported hematite having carbon vacancies in graphene shows higher cumulative probability than its pristine counterpart. These indicatives for improved carrier transport and catalysis are beneficial for water splitting.