First-Principles Simulation of Active Site Selectivity for CO2 and H2 Adsorption on Mg(OH)+/Mg2+ and Ca(OH)+/Ca2+ Zeolites DOI
Pragnya Paramita Samal, Saïlaja Krishnamurty

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 11, 2024

One very effective strategy for addressing global warming and transitioning to sustainable energy sources is selective CO2 separation over H2. Porous materials, particularly zeolites, have demonstrated enormous potential energy-efficient techniques combined with storage. By altering interactions at cation-binding sites, zeolite's gas adsorption characteristics toward carbon capture can be improved. In this study, Mg Ca are assessed as extra-framework cations in divalent (Ca2+, Mg2+) monovalent states (Ca(OH)+, Mg(OH)+) faujasite chabazite zeolites The study also explores the impact of mixed cations, viz., a combination both Ca2+ Mg2+ framework, on their potential. This uses DFT dispersion corrections calculate energies, enthalpies, Gibb's free energies adsorbed H2 molecules. Among parameters evaluated, D4, TS/HI, MBD, D4 approaches experimental accuracy. general, trend obtained FAU > CHA Mg(OH)+ Ca(OH)+ CHA. heats using PBE+D4 −46 kJ/mol −10 FAU, respectively. These values closely align results −45 −6 kJ/mol, respectively, within chemical accuracy limit ±4 kJ/mol. relative suggest that CHA, there exists minimum difference 26 between Hence, piece work highlights six-membered cage viable substitute replace, current best candidate literature, Li+, capture.

Language: Английский

Optimizing sustainability and profitability: A multi-step approach to the synthesis of X-zeolite from blast furnace slag DOI
Wenjun Duan,

Rongmin Li,

Zhimei Wang

et al.

Process Safety and Environmental Protection, Journal Year: 2024, Volume and Issue: 189, P. 1527 - 1537

Published: July 9, 2024

Language: Английский

Citations

12
On CO2 capture capacity and mechanisms for zeolite templated carbon, MOF-199, and 13X zeolite in dry and humid conditions DOI

Kaijie Xuan,

Longchun Zhong,

Rashid M. Othman

et al.

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 132080 - 132080

Published: Feb. 1, 2025

Language: Английский

Citations

0
First-Principles Simulation of Active Site Selectivity for CO2 and H2 Adsorption on Mg(OH)+/Mg2+ and Ca(OH)+/Ca2+ Zeolites DOI
Pragnya Paramita Samal, Saïlaja Krishnamurty

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 11, 2024

One very effective strategy for addressing global warming and transitioning to sustainable energy sources is selective CO2 separation over H2. Porous materials, particularly zeolites, have demonstrated enormous potential energy-efficient techniques combined with storage. By altering interactions at cation-binding sites, zeolite's gas adsorption characteristics toward carbon capture can be improved. In this study, Mg Ca are assessed as extra-framework cations in divalent (Ca2+, Mg2+) monovalent states (Ca(OH)+, Mg(OH)+) faujasite chabazite zeolites The study also explores the impact of mixed cations, viz., a combination both Ca2+ Mg2+ framework, on their potential. This uses DFT dispersion corrections calculate energies, enthalpies, Gibb's free energies adsorbed H2 molecules. Among parameters evaluated, D4, TS/HI, MBD, D4 approaches experimental accuracy. general, trend obtained FAU > CHA Mg(OH)+ Ca(OH)+ CHA. heats using PBE+D4 −46 kJ/mol −10 FAU, respectively. These values closely align results −45 −6 kJ/mol, respectively, within chemical accuracy limit ±4 kJ/mol. relative suggest that CHA, there exists minimum difference 26 between Hence, piece work highlights six-membered cage viable substitute replace, current best candidate literature, Li+, capture.

Language: Английский

Citations

0