Can Charge-Modulated Metal-Organic Frameworks Achieve High-Performance CO2 Capture and Separation over H2 , N2 , and CH4 ?
ChemSusChem
; 15(3): e202101674, 2022 Feb 08.
Article
em En
| MEDLINE
| ID: mdl-34873862
ABSTRACT
CO2 capture and separation by using charge-modulated adsorbent materials is a promising strategy to reduce CO2 emissions. Herein, three TM-HAB (TM=Co, Ni, and Cu; HAB=hexa-aminobenzene) metal-organic frameworks (MOFs) were evaluated as charge-modulated CO2 capture and separation materials by using density functional theory and grand canonical Monte Carlo simulations. The results showed that each TM-HAB presented a high electrical conductivity and structural stability when injecting charges. The CO2 adsorption energy increased from 0.211 to 2.091â
eV on Co-HAB, 0.262 to 2.119â
eV on Ni-HAB, and 0.904 to 2.803â
eV on Cu-HAB, respectively, with the increase in charge state from 0.0 to 3.0â
e- . Co-HAB and Ni-HAB were better charge-modulated CO2 capture materials with less structure deformation based on energy decomposition analyses. The kinetic process demonstrated that considerably low energy consumptions of 0.911 and 1.589â
GJ ton-1 CO2 were observed for a complete adsorption-desorption cycle on Co-HAB and Ni-HAB. All charged MOFs, especially Co-HAB and Ni-HAB, exhibited higher CO2 adsorption energies and adsorption capacities than those of H2 , N2 , and CH4 , thereby exhibiting high CO2 selectivities. Interaction analysis confirmed that the injecting charges had a more pronounced enhancement in the coulombic interactions between CO2 and MOFs. The results of this work highlight Co-HAB and Ni-HAB as promising charge-modulated CO2 capture and separation materials with controllable CO2 capture, high selectivity, and low energy consumption.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
ChemSusChem
Assunto da revista:
QUIMICA
/
TOXICOLOGIA
Ano de publicação:
2022
Tipo de documento:
Article