PMID- 38184060
OWN - NLM
STAT- MEDLINE
DCOM- 20240318
LR  - 20240318
IS  - 1096-0953 (Electronic)
IS  - 0013-9351 (Linking)
VI  - 246
DP  - 2024 Apr 1
TI  - Unveiling the mechanisms behind high CO(2) adsorption by the selection of 
      suitable ionic liquids incorporated into a ZIF-8 metal organic framework: A 
      computational approach.
PG  - 118112
LID - S0013-9351(24)00016-1 [pii]
LID - 10.1016/j.envres.2024.118112 [doi]
AB  - There is growing focus on the crucial task of effectively capturing carbon 
      dioxide (CO(2)) from the atmosphere to mitigate environmental consequences. 
      Metal-organic frameworks (MOFs) have been used to replace many conventional 
      materials in gas separation, and the incorporation of ionic liquids (ILs) into 
      porous MOFs has shown promise as a new technique for improving CO(2) capture and 
      separation. However, the driving force underlying the electronic modulation of 
      MOF nanostructures and the mechanisms behind their high CO(2) adsorption remain 
      unclear. This study reports the effect of encapsulating different imidazolium ILs 
      in porous ZIF-8, to clarify the adsorption mechanism of CO(2) using density 
      functional theory (DFT)-based approaches. For this purpose, a range of anions, 
      including bis(trifluoromethylsulfonyl)imide [NTf(2)], methanesulfonate [MeSO(3)], 
      and acetate [AC], were combined with the 1-ethyl-3-methylimidazolium [EMIM](+) 
      cation. [EMIM](+)-based ILs@ZIF-8 composites were computationally investigated to 
      identify suitable materials for CO(2) capture. First, the intermolecular and 
      intramolecular interactions between [EMIM](+) and different anions were examined 
      in detail, and their effects on CO(2) adsorption were explored. Subsequently, the 
      integration of these ILs into the ZIF-8 solid structure was studied to reveal how 
      their interactions influenced the CO(2) adsorption behavior. Our results 
      demonstrate that the incorporation of ILs strongly affects the adsorption 
      capability of CO(2), which is highly dependent on the nature of the ILs inside 
      the ZIF-8 framework. DFT simulations further confirmed that the incorporation of 
      ILs into ZIF-8 led to superior CO(2) capture compared to isolated ILs and 
      pristine ZIF-8. This improvement was attributed to the mutual interactions 
      between the ILs and ZIF-8, which effectively fine-tuned CO(2) adsorption within 
      the composite structure. This understanding may act as a general guide for 
      gaining more insight into the interfacial interactions between ILs and ZIFs 
      structures and how these molecular-level interactions can help predict the 
      selection of ILs for CO(2) adsorption and separation, thereby addressing 
      environmental challenges with greater precision and effectiveness.
CI  - Copyright (c) 2024 Elsevier Inc. All rights reserved.
FAU - Chaouiki, Abdelkarim
AU  - Chaouiki A
AD  - Materials Electrochemistry Laboratory, School of Materials Science and 
      Engineering, Yeungnam University, Gyeongsan, 38541, Republic of Korea. Electronic 
      address: abdelkarim.chaouiki@yu.ac.kr.
FAU - Chafiq, Maryam
AU  - Chafiq M
AD  - Materials Electrochemistry Laboratory, School of Materials Science and 
      Engineering, Yeungnam University, Gyeongsan, 38541, Republic of Korea. Electronic 
      address: maryam.chafiq@yu.ac.kr.
FAU - Ko, Young Gun
AU  - Ko YG
AD  - Materials Electrochemistry Laboratory, School of Materials Science and 
      Engineering, Yeungnam University, Gyeongsan, 38541, Republic of Korea. Electronic 
      address: younggun@ynu.ac.kr.
LA  - eng
PT  - Journal Article
DEP - 20240104
PL  - Netherlands
TA  - Environ Res
JT  - Environmental research
JID - 0147621
RN  - 142M471B3J (Carbon Dioxide)
RN  - 0 (Ionic Liquids)
RN  - 0 (Anions)
RN  - 0 (Metal-Organic Frameworks)
RN  - 0 (Metals)
SB  - IM
MH  - Carbon Dioxide/chemistry
MH  - *Ionic Liquids/chemistry
MH  - Adsorption
MH  - Anions/chemistry
MH  - *Metal-Organic Frameworks
MH  - Metals
OTO - NOTNLM
OT  - CO(2) adsorption
OT  - Inter-/intra-molecular interaction
OT  - Interfacial mechanism
OT  - Ionic liquids
OT  - Molecular simulations
OT  - ZIF-8
COIS- Declaration of competing interest The authors declare that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2024/01/07 06:44
MHDA- 2024/03/18 06:43
CRDT- 2024/01/06 19:13
PHST- 2023/11/01 00:00 [received]
PHST- 2023/12/13 00:00 [revised]
PHST- 2024/01/03 00:00 [accepted]
PHST- 2024/03/18 06:43 [medline]
PHST- 2024/01/07 06:44 [pubmed]
PHST- 2024/01/06 19:13 [entrez]
AID - S0013-9351(24)00016-1 [pii]
AID - 10.1016/j.envres.2024.118112 [doi]
PST - ppublish
SO  - Environ Res. 2024 Apr 1;246:118112. doi: 10.1016/j.envres.2024.118112. Epub 2024 
      Jan 4.