Extensive Review Paper on Computational Catalyst Discovery using Machine Learning Algorithms

Abstract: As the world continues to grapple with energy scarcity and climate change, the future of our energy supply faces increasing challenges. These technologies offer the opportunity to develop efficient, carbon-neutral ways to store and produce energy. But doing so requires discovering efficient and economical materials that can speed up chemical processes. One way to find effective catalysts is to use molecular experiments. Specifically, each simulation simulates the interaction of the catalyst surface with molecules typically found in electrochemical reactions. By accurately predicting these interactions, the effect of the catalyst on the overall rate of the chemical reaction can be predicted