Comprehensive review of nitrogen‐doped porous carbon materials for CO ₂ capture: synthesis techniques, computational model

Abstract

Nitrogen‐doped porous carbons have emerged as promising and cost‐effective adsorbents for carbon dioxide (CO ₂ ) capture owing to their tuneable pore structures, varied nitrogen functionalities, and compatibility with sustainable precursors. This review provides a comprehensive overview of precursor types and synthesis strategies, including pyrolysis, chemical activation, template‐assisted, hydrothermal, plasma, and microwave‐assisted methods, and examines the effects of these approaches on the structural and surface properties of the materials. The role of nitrogen doping in enhancing CO ₂ adsorption capacity, selectivity, and interaction mechanisms is critically assessed. Emphasis is placed on identifying active sites and understanding the contributions of pyridinic, pyrrolic, and graphitic nitrogen under various conditions. The discussion includes stability, regeneration behaviour, and comparisons with conventional adsorbents to assess their practical applicability. The review further integrates computational and data‐driven approaches. Density functional theory studies offer atomistic insights into potential energy of CO ₂ surface interactions, while machine learning (ML) models facilitate the mapping of structure performance relationships and the prediction of adsorption capacity based by analysing key input such as micropore volume, Brunauer–Emmett–Teller surface area, and nitrogen speciation. Key challenges are also addressed, including lack of data, inconsistent datasets from the literature, and limited experimental validation of ML predictions. Despite significant progress, challenges remain in scaling synthesis methods, improving long‐term stability under realistic conditions, and optimising nitrogen functionalities. The integration of experimental, theoretical, and ML approaches offers strong potential to accelerate the design and development of nitrogen‐doped porous carbons for practical CO ₂ capture applications. © 2026 Society of Chemical Industry (SCI).