Authors
Prakash Govindaraj, M V Jyothirmai, Kathirvel Venugopal, Rajkamal Anand, Hern Kim
Published in
Small (Weinheim an der Bergstrasse, Germany). Pages e76202. Oct 14, 2026. Epub Oct 14, 2026.
Abstract
Metal-organic frameworks (MOFs) have emerged as promising porous materials for CO2 capture due to their tunable pore structures and chemically versatile adsorption sites. However, achieving efficient capture at low CO2 concentrations while balancing adsorption strength, regeneration, and structural stability remains challenging. Existing reviews often treat experimental and computational investigations separately, limiting the development of unified design principles. This review integrates experimental insights with multiscale computational approaches, including density functional theory (DFT), grand canonical Monte Carlo, molecular dynamics, and computational fluid dynamics (CFD). DFT calculations provide molecular-level understanding of adsorption behavior, highlighting the role of electronic structure at open metal sites and functionalized pores. Classical simulations predict adsorption capacity, selectivity, and diffusion, while CFD extends these insights to macroscopic transport and process-level performance, enabling direct comparison with experiments. In addition, emerging data-driven approaches are discussed to uncover structure-property relationships and accelerate performance prediction across large materials spaces. The integration of these methods establishes a closed-loop framework linking theory, simulation, and experiment, guiding the rational design of efficient and stable porous materials for practical CO2 capture applications.
PMID:
42876086
Bibliographic data and abstract were imported from PubMed on 15 Oct 2026.
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