Developing a Comprehensive Protocol for Assessing Modified Catalyst Stability Using Density Functional Theory

Catalyst modifications has the potential to improve a catalyst's performance in certain ways. However, just changing the composition or structure of a catalyst doesn't guarantee that it will remain stable over time or under different conditions. Utilizing Density Functional Theory (DFT)-based modeling techniques enables us to simulate and scrutinize these modified catalysts at the atomic level, offering predictive insights into their stability. Despite the powerful predictive capabilities of DFT, a standardized protocol for reliably assessing catalyst stability is notably absent. In this project, the aim is to devise a novel catalyst stability assessment protocol, that harnesses the predictive strength of DFT, to evaluate and ensure the stability of these modified catalysts.