Effect of cavity size on the adsorption of small molecules on two isoreticular cobalt-based MOF: An ONIOM approach
| Autor: | Jacqueline Calderón, Paola Alejos, Rafael Añez |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
ONIOM
Cavity size 010304 chemical physics Chemistry chemistry.chemical_element 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry Small molecule 0104 chemical sciences symbols.namesake Adsorption 0103 physical sciences symbols Physical chemistry Physical and Theoretical Chemistry van der Waals force Selectivity Cobalt |
| Zdroj: | Computational and Theoretical Chemistry. 1156:1-10 |
| ISSN: | 2210-271X |
| Popis: | The interaction of CO2, CO, H2O, N2, N2O and O2 with the isoreticular metal-organic frameworks [Co(bdc)(pz)]n and [Co(bdc)(bpy)]n was studied. The ONIOM (M06/6-31G(d)HF/6-31G(d)) was applied to determine the structural and thermodynamic changes produced by the interaction among these small molecules and the framework structures. All the calculated adsorption energies are in the range of van der Waals non-covalent interactions, both influenced by dipole-quadrupole and quadruple-quadrupole electrostatic forces as well as confinement effect due to the different cavity sizes. The Δ H ads values obtained for the adsorption of CO2, CO and N2O suggest that [Co(bdc)(pz)]n and [Co(bdc)(bpy)]n framework structures are potential materials for the capture of these gases at standard conditions, which [Co(bdc)(bpy)]n exhibits greater adsorptive selectivity of post-combustion CO2, with a CO2/N2 energy ratio around 150% higher than [Co(bdc)(pz)]n. |
| Databáze: | OpenAIRE |
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