DFT and SISSO Studies on the CO2 cycloaddition reaction to ethylene oxide catalyzed by intraframework M(II)-BEA zeolites DOI

Winyoo Sangthong,

Jakkapan Sirijaraensre

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

CO2 cycloaddition with EO over M(II)-intraframework BEA zeolites, and without TMAI as a co-catalyst, is investigated using the M06-L functional. Without catalytic process occurs through concerted mechanism. The activation energy calculated to be 39.9, 38.9, 38.6, 39.6 kcal mol-1 for M-DeAlBEA zeolites (M = Ni, Cu, Zn, Mg), respectively. In presence of proceeds three consecutive steps: ring opening, activation, closure, latter being rate-determining step (RDS) reaction. incorporation plays crucial role in activating CO2, leading more kinetically favorable formation ethylene carbonate compared pathway. From span model, energies RDS stepwise are 16.8, 24.7, 14.7, 14.1 mol-1, SISSO algorithm has been employed develop mathematical expression predicting highest required EC production via two pathways. can approximated molecular orbital (MO) zeolite along adsorption free energies. SISSO-derived closely match DFT-calculated values, achieving an R2 value 0.998 RMSE 1.52 mol-1.

Language: Английский

Controlled Morphological Synthesis of Carbon Nanotube-Enhanced Bismuth Metal-Organic Frameworks: A Promising Electrode Material for Supercapacitors DOI

Sammar Min Allah,

Ali H. Al‐Marzouqi, Fathy M. Hassan

et al.

Electrochimica Acta, Journal Year: 2025, Volume and Issue: unknown, P. 146454 - 146454

Published: May 1, 2025

Language: Английский

Citations

0
Unveiling the Relationship Between Graphene Formation and Carbonaceous Species (C, C2 and C2H2) via CH4 Cracking in Ar/CH4/H2 Microwave Plasma: A Global Model Investigation DOI Creative Commons

Zi‐Jing Chiah,

Elton Song‐Zhe Mah,

Anis Zafirah Mohd Ismail

et al.

Results in Engineering, Journal Year: 2025, Volume and Issue: unknown, P. 105365 - 105365

Published: May 1, 2025

Language: Английский

Citations

0
DFT and SISSO Studies on the CO2 cycloaddition reaction to ethylene oxide catalyzed by intraframework M(II)-BEA zeolites DOI

Winyoo Sangthong,

Jakkapan Sirijaraensre

Physical Chemistry Chemical Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

CO2 cycloaddition with EO over M(II)-intraframework BEA zeolites, and without TMAI as a co-catalyst, is investigated using the M06-L functional. Without catalytic process occurs through concerted mechanism. The activation energy calculated to be 39.9, 38.9, 38.6, 39.6 kcal mol-1 for M-DeAlBEA zeolites (M = Ni, Cu, Zn, Mg), respectively. In presence of proceeds three consecutive steps: ring opening, activation, closure, latter being rate-determining step (RDS) reaction. incorporation plays crucial role in activating CO2, leading more kinetically favorable formation ethylene carbonate compared pathway. From span model, energies RDS stepwise are 16.8, 24.7, 14.7, 14.1 mol-1, SISSO algorithm has been employed develop mathematical expression predicting highest required EC production via two pathways. can approximated molecular orbital (MO) zeolite along adsorption free energies. SISSO-derived closely match DFT-calculated values, achieving an R2 value 0.998 RMSE 1.52 mol-1.

Language: Английский

Citations

0