Computational Design of Carbon Based 2D Catalytic Materials for Clean Energy Applications

This thesis delves into the urgent global issues of energy depletion and environmental degradation. Fossil fuel usage has led to a surge in carbon dioxide levels, causing detrimental effects. To combat this crisis, conversion of abundant molecules into synthetic fuels and essential chemical building blocks is paramount and offers a greener approach. Catalysts play a crucial role in enhancing reaction rates and selectivity, and this thesis focuses on designing efficient, durable, and cost-effective catalysts using computational methods. Specifically, it explores electrochemical nitrogen reduction to ammonia and methane oxidation to methanol. These advancements offer promising solutions for a sustainable energy future.