Experimental and density functional theory studies on the adsorption behavior of selected gas molecules on Mg(II) coordination polymer constructed with 1,3,5-benzenetricarboxylates
| Autor: | Ayi A. Ayi, Esther Edison Ekpenyong, Patrick M. Utsu, Chinyere A. Anyama, Hitler Louis, Joseph O. Ogar |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Quantum chemical
010405 organic chemistry Chemistry Coordination polymer Ligand Organic Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound Adsorption Molecular geometry Density of states Physical chemistry Molecule Density functional theory Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1220:128641 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2020.128641 |
| Popis: | An optimized structure of Mg(H2BTC)2(H2O)2, 2 derived from Mg(II)-1,3,5-benzenetricarboxylates with the composition Mg(H2BTC)2(H2O)4, 1 (CCDC 1998471) by elimination of two coordinated aqua ligand, was used to adsorbed selected gas molecules. The adsorption behavior of selected gas molecules (N2, NO2, NO, NH3, H2, O2, CO, CO2) on the optimized structure was investigated using the density functional theory (DFT). Different adsorption configurations screened had favorable adsorption energies while retaining their initial molecular geometries and the gas molecules are said to be physically adsorbed. The quantum chemical descriptors for the adsorbed molecules were studied and analyzed. The density of states (DOS) and the partial density of states (PDOS) calculated for the different adsorption configurations showed that NO2, CO, CO2 interacted strongly with the Mg(H2BTC)2(H2O)2 complex, while the interactions of NH3, NO, H2 and O2 were found to be weak. Overall, the coordination polymer Mg(H2BTC)2(H2O)2 has proven to be good material for storage of gases. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect