How do electronic structure calculations aid in designing catalysts? This review discusses how first principles calculations provide valuable insights into surface science and catalysis. By utilizing powerful computational resources and improved algorithms, scientists can now establish chemisorption trends across transition metals, characterize reaction pathways, and design novel catalysts. The study focuses on the capabilities of first principle qualitative studies, and to what extent they provide more than just quantitative insights in surface chemistry. These calculations help researchers by establishing chemisorption trends across the transition metals, also they help characterize reaction pathways on individual metals, and even in the design of novel catalysts. These first principles studies serve as a crucial complement to experimental investigations. By elucidating mechanistic details that are difficult to determine from experiments alone, these tools advance our understanding of surface chemistry and improve catalyst design. The goal being to create a better understanding of the structure of metal surfaces and to use that to design novel catalysts.
Published in the Annual Review of Physical Chemistry, this article offers an overview of the applications of electronic structure calculations in surface science and catalysis. By focusing on the theoretical and computational aspects of these phenomena, this research builds upon the journal's theme. This study acts as a great resource for future readers to understand metal surfaces.