The wealth of experimental evidence confirms a significant influence of coverage on a broad range of thermophysical properties, such as adsorption energies, vibrational frequencies, binding sites, and adlayer structures. Theoretical investigations have provided insightful explanations of the origins of the coverage dependence. The compiled knowledge from theoretical work on the coverage-dependent vibrational frequency , binding energy , and site preference together with the experimental studies, allowed us to better understand coverage-dependent adsorption phenomenon. Furthermore, advances in computational resources combined with more sophisticated electronic structure methods have enabled a substantial improvement in the predictive power of catalytic models. Various studies have demonstrated coverage-aware kinetic models to simulate (transient) reaction processes and predict catalyst activities . With such capabilities, the coverage-aware microkinetic models are becoming an indispensable tool for accurate prediction in heterogeneous catalysis.