Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates: A Combined Ab Initio and MD Study
Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China..
Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China..
Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China..
Henan Univ, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China..
Show others and affiliations
2018 (English)In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 57, no 21, p. 7121-7129Article in journal (Refereed) Published
Abstract [en]

The mechanism of CO2 fixation catalyzed by protic hydroxyl-functionalized quaternary ammonium ionic liquids (ILs) is investigated by two different models, the Single-IL model and the Double-IL model. The relative sequence of catalytic activity calculated by the Single-IL model is contradictory with the experimental result. The situation is totally varied when the Double-IL model is utilized. In this system, ILs are not limited to the catalyst but solvent. The ILs are incorporated into the catalytic system to consider the solvent effect rather than by the existing solvent model. When the solvent effect is included, it is better to distinguish the catalytic activity of three ILs. According to the noncovalent interaction and the atoms in molecules analysis, the highest catalytic activity of tris(2-hydroxyethyl)ammonium bromide ([HTEA]Br) is attributed to its strongest nucleophilic attack and moderate hydrogen bond interaction between IL and reactant. It is necessary to consider the interaction between ILs to get a reliable result. Moreover, the solvent effect aroused by ILs should be carefully considered.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2018. Vol. 57, no 21, p. 7121-7129
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-230834DOI: 10.1021/acs.iecr.8b01148ISI: 000434101000006Scopus ID: 2-s2.0-85046531566OAI: oai:DiVA.org:kth-230834DiVA, id: diva2:1220624
Note

QC 20180619

Available from: 2018-06-19 Created: 2018-06-19 Last updated: 2018-06-19Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Li, Junfeng
By organisation
Theoretical Chemistry and Biology
In the same journal
Industrial & Engineering Chemistry Research
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 16 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf