Computational Chemistry Approaches to Capturing Polluted Air and Converting It into Environment-Friendly Gases

Abstract Air pollution presents a pressing global challenge, impacting climate, health, and ecosystems. Recent advances in computational chemistry provide powerful tools to design and optimize materials and mechanisms for air purification and pollutant conversion. This paper presents a comprehensive overview of how computational methods—particularly density functional theory (DFT), molecular dynamics (MD), and quantum mechanics/molecular mechanics (QM/MM) simulations—are employed to investigate the capture of air pollutants (e.g., CO₂, NOx, SO₂, VOCs) and their conversion into environmentally benign gases. Specific emphasis is placed on catalyst design, reaction mechanism elucidation, and the development of novel porous materials such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs). These theoretical insights are critical for advancing real-world air treatment technologies.