The use of computational modelling in energy materials design presents significant opportunities to address key bottlenecks in the performance and durability of electrochemical conversion systems. In this talk, the implementation of such techniques in the design and engineering of new catalysts will be discussed across various applications, ranging from fuel and chemical production to energy storage. The evolving approaches to catalyst design will also be examined in the context of interface engineering, including the use of single-atom catalysts, hybrid catalysts, and multi-element catalysts, with the aim of optimizing active site distribution and controlling reaction pathways. The unified framework developed herein, which combines theory-guided design with experimental validation, enables the development of catalysts with tunable local atomic configurations and controlled selectivity and activity.