Fundamental studies of heterogeneous catalysis

Studies of fundamental catalysis (catalysis theory) have been a long-standing challenge in the field of heterogeneous catalysis research. However, the recent rapid advancements in research areas such as surface and interface chemistry, materials chemistry, advanced characterization techniques, and theoretical simulation methods have brought significant opportunities for the fundamental study of complex catalytic reaction systems. Moreover, these advancements are likely to play a crucial role in heterogeneous catalysis research aiming at energy and resource transformation. This perspective briefly introduces the new opportunities in heterogeneous catalysis and fundamentals of catalysis, summarizes the developmental history of heterogeneous catalysis as well as the important basic concepts of heterogeneous catalysis and their evolution, highlights the adverse impact of the “surface/interface elementary reaction network gap” between combined experimental and simulation characterizations widely adopted as a strategy for current fundamental catalysis research on research outcomes, and finally proposes reliable strategies and cutting-edge directions for future fundamental catalysis research.