Discovering the impact of targeted defects in SP-MOF for CO2 capture from flue gas in presence of humidity through computational modelling. (December 2022)

• Record Type: Journal Article
• Authors: Palakkal, Athulya S.; Pillai, Renjith S.
• Is Part Of: Journal of CO₂ utilization. Volume 66(2022)
• Publication Date: 2022-12
• Subjects: DFT -- Defect -- GCMC -- MOF; Carbon dioxide -- Periodicals; Carbon dioxide -- Environmental aspects -- Periodicals; Carbon dioxide mitigation -- Periodicals; Carbon dioxide; Carbon dioxide -- Environmental aspects; Carbon dioxide mitigation; Periodicals; 628.53205
• DOI: 10.1016/j.jcou.2022.102264
• Languages: English
• ISSNs: 2212-9820

Abstract

Abstract: The imperfections in crystalline porous solid materials through defects and further accelerating the separation performances of MOFs are growing interest in recent times. Herein, a novel class of [Cu(SiF6 )(4, 4′-bipyridine)2 ] square pillared (SP) material is used to analyse the impact of targeted defect amendment for CO2 capture from flue gas via specific force field-based molecular simulation. Additionally, the performances of CO2 separation from flue gas composition in the presence of humidity are more realistically predicted with the aid of a theoretically modelled breakthrough curve from their co-adsorption isotherms. Graphical Abstract: ga1 Highlights: Creation of defect via central metal and pillar metal exchange in square pillared MOF. Discovering the pore channel in defected SIFSIX-Cu(100−n)% -Pdn% -bpy MOF. A rhythmic array of ABAB pillar exchange defect. Mathematic modelling of theoretical breakthrough curve in presence of humidity. A significant breakthrough in (SIFSIX)(100−n)% (CRFFIVE)n% -Cu-bpy with the capture of CO2 until 90 RH%.