DFT in Surface Science and Catalysis

Heterogenous catalyst is central to energy conversion, environmental remediation, and sustainable chemical synthesis, where performance is governed by interplay between surface structure, adsorption behavior, and reaction kinetics. Density functional theory (DFT) provides a powerful framework for investigating these processes at the atomic scale through quantitative analysis of surface energies, electronic properties, and reaction mechanism. This chapter presents an integrated approach to DFT-based surface catalysis descriptors, for three interconnected components of surface energy and structure, adsorption process, and catalytic activity and reaction pathways. Key topics include surface modeling, defect formation, adsorption thermodynamics, electronic structure, and transition state calculations. By unifying thermodynamic, kinetics, selectivity, and stability considerations with a consistent theoretical framework, this work offers practical strategies for rational catalyst design. Emerging advances in data-driven methods and multi-scaling modeling further highlight the evolving role of DFT in predictive catalyst discovery for sustainable technologies.