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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]