TY - JOUR
T1 - CO2 capture using functionalized MIL-101(Cr) metal–organic frameworks
T2 - Functionality nanoarchitectonics of nanospace for CO2 adsorption
AU - Lee, Gyudong
AU - Jhung, Sung Hwa
N1 - Publisher Copyright:
© 2024
PY - 2025/2/19
Y1 - 2025/2/19
N2 - In this study, we investigated the effect of functional groups of metal–organic frameworks (MOFs) on CO2 adsorption at low pressure through experimental and computational approaches. We compared the performance of −SO3H, –NO2, aryl –NH2, and alkyl –NH2 groups (in similar molar quantities) in CO2 adsorption under the same conditions. The adsorption efficiency followed in the order: alkyl –NH2 > -SO3H>aryl –NH2 > –NO2 because of the different adsorption mechanisms over the groups. The main mechanism over alkyl –NH2 was the formation of ammonium carbamate via the carbamic acid formation. The adsorption mechanism over −SO3H and aryl –NH2 groups was Lewis acid-base and H-bonding interactions, while that over –NO2 group was solely Lewis acid-base interaction. The alkyl amine exhibited the best performance (in adsorption capacity, selectivity, and adsorption heat) due to its ability to form carbamate readily. On the contrary, aryl amine demonstrated lower performance than −SO3H groups, attributed to their low capability to form carbamate. These findings underscore the importance of amine type in CO2 adsorption, highlighting that aryl amines, different from alkyl amines, perform worse than other functional groups, such as −SO3H.
AB - In this study, we investigated the effect of functional groups of metal–organic frameworks (MOFs) on CO2 adsorption at low pressure through experimental and computational approaches. We compared the performance of −SO3H, –NO2, aryl –NH2, and alkyl –NH2 groups (in similar molar quantities) in CO2 adsorption under the same conditions. The adsorption efficiency followed in the order: alkyl –NH2 > -SO3H>aryl –NH2 > –NO2 because of the different adsorption mechanisms over the groups. The main mechanism over alkyl –NH2 was the formation of ammonium carbamate via the carbamic acid formation. The adsorption mechanism over −SO3H and aryl –NH2 groups was Lewis acid-base and H-bonding interactions, while that over –NO2 group was solely Lewis acid-base interaction. The alkyl amine exhibited the best performance (in adsorption capacity, selectivity, and adsorption heat) due to its ability to form carbamate readily. On the contrary, aryl amine demonstrated lower performance than −SO3H groups, attributed to their low capability to form carbamate. These findings underscore the importance of amine type in CO2 adsorption, highlighting that aryl amines, different from alkyl amines, perform worse than other functional groups, such as −SO3H.
KW - Alkyl amine
KW - Aryl amine
KW - CO capture
KW - Functional group
KW - Metal–organic frameworks
UR - http://www.scopus.com/inward/record.url?scp=85203174216&partnerID=8YFLogxK
U2 - 10.1016/j.seppur.2024.129514
DO - 10.1016/j.seppur.2024.129514
M3 - Article
AN - SCOPUS:85203174216
SN - 1383-5866
VL - 354
JO - Separation and Purification Technology
JF - Separation and Purification Technology
M1 - 129514
ER -