Practical principles of density functional theory for catalytic reaction simulations on metal surfaces – from theory to applications

In the past thirty years, molecular simulation techniques centred on density functional theory (DFT) calculations have quickly become a powerful research and technology development instrument. In particular, the knowledge and theory gained from DFT-based techniques have effectively transformed our understanding of the fundamental surface science, catalysis, and materials science. This review aims to provide a pedagogical narrative of the fundamentals of DFT and relevant computational methods applied for surface chemistry, catalytic reactions, particularly in the realm of heterogeneous and electrochemical catalysis. Several representative case studies in relation to energy and chemicals production are introduced, and relevant computationally driven catalyst design principles are discussed as well.