A computational and experimental screening of hypothetical and real compounds exhibiting different degrees of ethylenediamine grafted to the CPO-27-Mg or Mg-DOBDC skeleton is performed in order to determine the target composition that optimizes the CO₂ adsorption properties under flue gas and air filtering conditions. On the basis of the [Mg₂(dobdc)] formula, eighteen hypothetical models involving 15–100% of functionalization of the coordinatively unsaturated sites (CUS) were considered by means of Grand Canonical Monte Carlo simulations to evaluate the CO₂ adsorption at 298 K. In addition, post-synthesis modification was applied to CPO-27-Mg leading to three kinds of samples exhibiting 15, 50, and 60% of CUS functionalization with ethylenediamine, named CPO-27-Mg-a, CPO-27-Mg-b and CPO-27-Mg-c. Compounds were characterized using elemental analysis, TGA, FTIR spectroscopy, PXRD and DSC. Finally, bare and functionalized CPO-27-Mg materials were evaluated using gas adsorption and microcalorimetry in the 0.001–1 bar range, which is pertinent for the mentioned applications. Valuable information related to design criteria for synthesis of tuned CO₂ adsorbents is derived through this computational and experimental investigation.

Novel composites were synthesised through a fusion between CPO-27-Mg framework and mesoporous silica KIT-6 and tested in the CO ₂ adsorption.

A new isostructural family of layered coordination networks (CNs) based on rare earth elements and mixed ligands was hydrothermally synthesized and fully characterized. The set of compounds with the general formula [REE(Salicylate)(Succinate)_0.5(H₂O)] (with REE = Ho or Y) belong to the monoclinic P2₁/c space group. Top-down methods were implemented in order to obtain nano-sized CN particles for potential application in thin film fabrication. The solid state photoluminescence (SSPL) of the Eu, Tb and Eu/Tb doped samples was explored in terms of excitation/emission spectra, lifetime values and quantification of light emission by the CIE chromaticity calculation. Measurement of the triplet state energy of the ligand at low temperature was carried out by analysing the SSPL of the Y-based compound; energy transfer pathways were studied. According to the high performance of the Tb-doped compound as a green emitter, thermal and chemical sensing assays were carried out.

In this work, the influence of degassing temperature and urea functionalization were investigated as ways to improve the CO₂ adsorption performance of CPO-27-Mg. Through post-synthesis modification treatments, four samples with different degrees of urea functionalization were obtained, incorporating 10, 25, 50, and 100% of urea concerning the metal sites of the MOF. Alternatively, the influence of the degassing temperature of the non-functionalized MOF between 70 and 340 °C was also evaluated. The resulting compounds were characterized by N₂ adsorption–desorption isotherms at −196 °C using TGA-MS, FTIR, and PXRD. Finally, the thermally treated and functionalized CPO-27-Mg was evaluated for CO₂ capture.