In silico design of novel multifunctional hybrid materials composites based on mordenite combined with ionic liquids and silver clusters. Unveiling new processes of capture, separation and elimination of CO2, NO, NO2, H2S, and CH3SH
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Data
2023-11-28
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Universidade Estadual Paulista (Unesp)
Resumo
The project focused on reducing CO2, H2S, CH3SH, SOx, and NOx emissions by developing new composites that capture and/or convert these pollutants. This project had an extensive and ambitious scope, we emphasize that combining the potentialities of Ionic liquids based on functionalized imidazolium cations (Im-ILs) and zeolites type mordenites, new composites with exceptional capacities can be obtained for gas capture. Im-ILs inside the zeolite cavities may introduce interesting modifications affecting the composite's physical and/or catalytic behavior
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Objectives
1. Study the interaction of the Im-ILs ion-pairs ([M]Cl, Scheme 2) with Na-MOR and H-MOR models
to understand the [M]-MOR formation via EI (see reaction 2 in Scheme 2).
2. Analyze the main critical points in conformational PESs for [M]-MOR models to propose confined
cation conformational traps into MOR ([M]HB-MOR, [M]-MOR, and TS1-MOR (gas-capture molecular
switches).
3. Determine activation parameters (ΔE‡ and ΔH‡) and thermodynamic functions (ΔEisom and ΔHisom) for
the rotational isomerization from ([M]HB-MOR (i.e., CO2-CSOFF or R-SH-CSOFF) to ([M]-MOR (i.e.,
CO2-CSON or R-SH-CSON).
4. Study the interaction of H2, O2, N2, H2S, R-SH, CO2, CH4, C2H6, and C3H8 with the [M]HB-MOR and
[M]-MOR to establish capture mechanisms of CO2, H2S and RSH based on conformational traps into
MOR.
5. Study the adsorption isotherms and reliable values of external stimuli for the molecular recognition
switch of CO2, H2S, and CH3SH on [M]-MOR using Grand Canonical Monte Carlo (GCMC) simulations.
6. Study the diffusion of H2, O2, N2, H2S, R-SH, CO2, CH4, C2H6, and C3H8 within the [M]-MOR models
by using classical Molecular Dynamic classical (DM).
7. Assess using DFT the structural, electronic and energetic properties of the [Agn]+, [Agn]0 clusters (n
from 2 to 10).
8. Study the interaction of H2, O2, N2, CO, CO2, NO, N2O, NO2, NH3, CH4, C2H6, and C3H8 with the
clusters [Agn]+, [Agn]0.
9. Study the interaction of clusters [Agn]+, [Agn]0 with models of [M]-MOR to design new mechanisms
for regulated admission and rejection of silver motifs.
10.Study the interaction of H2, O2, N2, CO, CO2, NO, N2O, NO2, CH4, C2H6, and C3H8 with silver-loaded
[M]-MOR materials in an environment with NH3
11. Study the interaction of H2, O2, N2, CO, CO2, NO, N2O, NO2, CH4, C2H6, and C3H8 with silver-loaded
[M]-MOR materials.12. Study the adsorption isotherms and reliable values of external stimuli for the
molecular recognition switch of [Agn]+, [Agn]0 on [M]-MOR using Grand Canonical Monte Carlo
(GCMC) simulations.
13. Study the diffusion of [Agn]+, [Agn]0 within the [M]-MOR models by using classical Molecular
Dynamic classical (DM).
14. Study with ONIOM-DFT the main TWC reactions using catalysts based on silver-loaded [M]-MOR
materials.
15. Synthesize the best candidates for multifunctional materials based on silver-loaded [M]-MOR and
ceramic fibers embedded with silver nanoparticles by an unprecedented theoretical-experimental
cooperative association.
Bolsa: Edital PROPe 13/2022/ UNESP
Palavras-chave
Zeólita, Líquidos iônicos, Mordenita, DFT
Como citar
IZQUIERDO SOTO, Rodolfo Enrique. In silico design of novel multifunctional hybrid materials composites based on mordenite combined with ionic liquids and silver clusters. Unveiling new processes of capture, separation and elimination of CO2, NO, NO2, H2S, and CH3SH. 2023. 110 f. Relatório de pesquisa (Pós-doutorado) - Faculdade de Engenharia, Universidade Estadual Paulista - UNESP, Ilha Solteira, 2023.