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Toward understanding ammonia capture in two amino-functionalized metal-organic frameworks using in-situ infrared spectroscopy and DFT calculation.

Authors :
Lv, Haijing
Ruan, Mingming
Wen, Yaping
Zhou, Lian
Zhao, Peizheng
Xuan, Xiaopeng
Source :
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Jan2025, Vol. 324, pN.PAG-N.PAG. 1p.
Publication Year :
2025

Abstract

Two isoreticular 3D MOFs exhibiting a large NH 3 uptake (11 ∼ 14 mmol/g at 1 bar) were constructed and structurally analyzed by the in-situ FT-IR spectroscopy and DFT calculations, providing insight into the adsorption process. [Display omitted] • Two interpenetrated amino-functionalized MOFs were structurally determined and activated examined by IR. • The maximum NH 3 uptakes of Co-2AN-MOF and Cd-2AN-MOF are 11.7 and 13.8 mmol/g at 1 bar respectively. • In-situ infrared spectroscopy and DFT calculation revealed the adsorption sites and processes. Two isostructural, three-dimensional, interpenetrated amino-functionalized Metal-Organic Frameworks (Co-2AIN-MOF and Cd-2AIN-MOF) based on 2-aminoisonicotinic acid (2AIN) were synthesized, structurally characterized and determined. Based on the PXRD analysis, the solvent exchange hardly changed their framework structure, and the samples fully activated by methanol can be achieved and examined by infrared spectroscopy. Due to the presence of the carbonyl group and free amino groups in the pore of the framework, the NH 3 uptakes of Co-2AIN-MOF and Cd-2AIN-MOF are 11.70 and 13.81 mmol/g and at 1 bar, respectively. In-situ Infrared spectroscopy and DFT calculations revealed the different adsorption sites and processes between Co-2AIN-MOF and Cd-2AIN-MOF. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
13861425
Volume :
324
Database :
Academic Search Index
Journal :
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
Publication Type :
Academic Journal
Accession number :
179529342
Full Text :
https://doi.org/10.1016/j.saa.2024.124962