Heterogeneous catalysis plays a critical role in addressing global challenges such as climate change and the energy crisis. Our group at the University of Science and Technology of China employs state-of-the-art multi-scale modeling approaches to conduct fundamental and innovative investigations into heterogeneous catalysis, including the study of intriguing but subtle catalytic phenomena such as structure-activity relationships, in a theory-driven manner. Thanks to the ever-increasing volume of accurate first-principles calculations, we can leverage big data analytics and modern machine learning techniques to accelerate the process of recognizing patterns in the vast chemical space. By doing so, we can take one step closer to the rational design of novel catalysts for a more sustainable world.