Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids

Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids

Efficient CO2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical chemistry chemical physics : PCCP 2016-01, Vol.18 (3), p.1911-1917
Hauptverfasser: Mao, James X, Steckel, Janice A, Yan, Fangyong, Dhumal, Nilesh, Kim, Hyung, Damodaran, Krishnan
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 1917
container_issue 3
container_start_page 1911
container_title Physical chemistry chemical physics : PCCP
container_volume 18
creator Mao, James X
Steckel, Janice A
Yan, Fangyong
Dhumal, Nilesh
Kim, Hyung
Damodaran, Krishnan
description Efficient CO2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory. Solvent effects are analyzed using QM/MM and QM/QM approaches with the help of molecular dynamics simulations and ONIOM methods. The investigation of different stepwise mechanisms shows that CO2 could be involved in the first step of the reaction mechanism, also a new two-step mechanism is proposed. The final stabilization step is analyzed and pointed out to be responsible for important experimentally-observed features of the reaction.
doi_str_mv 10.1039/c5cp05713b
format Article
fullrecord <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_proquest_miscellaneous_1760906460</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1760906460</sourcerecordid><originalsourceid>FETCH-LOGICAL-g350t-811682778f9116dce3a67bbe9ecdda1cdfe412401e6dd3e06fe537351802453b3</originalsourceid><addsrcrecordid>eNo1kD1PwzAURS0kREth4QcgjwwE3osTOxlRRQGpUhc6R4790hrlq7E9lF9PEWW6R7pHd7iM3SE8IYjy2eRmhFyhqC_YHDMpkhKKbMauvf8CAMxRXLFZKmWhEIo52297S5MPureu3_GwJ96R2eve-Y4PDV9uUm70GOJEvD5yfBTcusTH2gcXYiDLXees_h5aFzuuDQUdTqb2v83QO8Nbd4jO-ht22ejW0-05F2y7ev1cvifrzdvH8mWd7EQOISkQZZEqVTTliawhoaWqayrJWKvR2IYyTDNAktYKAtlQLpTIsYA0y0UtFuzhb3echkMkH6rOeUNtq3saoq9QSShBZhJO6v1ZjXVHthon1-npWP2_I34At8Rkiw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1760906460</pqid></control><display><type>article</type><title>Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids</title><source>Royal Society Of Chemistry Journals</source><source>Alma/SFX Local Collection</source><creator>Mao, James X ; Steckel, Janice A ; Yan, Fangyong ; Dhumal, Nilesh ; Kim, Hyung ; Damodaran, Krishnan</creator><creatorcontrib>Mao, James X ; Steckel, Janice A ; Yan, Fangyong ; Dhumal, Nilesh ; Kim, Hyung ; Damodaran, Krishnan</creatorcontrib><description>Efficient CO2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory. Solvent effects are analyzed using QM/MM and QM/QM approaches with the help of molecular dynamics simulations and ONIOM methods. The investigation of different stepwise mechanisms shows that CO2 could be involved in the first step of the reaction mechanism, also a new two-step mechanism is proposed. The final stabilization step is analyzed and pointed out to be responsible for important experimentally-observed features of the reaction.</description><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c5cp05713b</identifier><identifier>PMID: 26687108</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (3), p.1911-1917</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26687108$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Mao, James X</creatorcontrib><creatorcontrib>Steckel, Janice A</creatorcontrib><creatorcontrib>Yan, Fangyong</creatorcontrib><creatorcontrib>Dhumal, Nilesh</creatorcontrib><creatorcontrib>Kim, Hyung</creatorcontrib><creatorcontrib>Damodaran, Krishnan</creatorcontrib><title>Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Efficient CO2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory. Solvent effects are analyzed using QM/MM and QM/QM approaches with the help of molecular dynamics simulations and ONIOM methods. The investigation of different stepwise mechanisms shows that CO2 could be involved in the first step of the reaction mechanism, also a new two-step mechanism is proposed. The final stabilization step is analyzed and pointed out to be responsible for important experimentally-observed features of the reaction.</description><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNo1kD1PwzAURS0kREth4QcgjwwE3osTOxlRRQGpUhc6R4790hrlq7E9lF9PEWW6R7pHd7iM3SE8IYjy2eRmhFyhqC_YHDMpkhKKbMauvf8CAMxRXLFZKmWhEIo52297S5MPureu3_GwJ96R2eve-Y4PDV9uUm70GOJEvD5yfBTcusTH2gcXYiDLXees_h5aFzuuDQUdTqb2v83QO8Nbd4jO-ht22ejW0-05F2y7ev1cvifrzdvH8mWd7EQOISkQZZEqVTTliawhoaWqayrJWKvR2IYyTDNAktYKAtlQLpTIsYA0y0UtFuzhb3echkMkH6rOeUNtq3saoq9QSShBZhJO6v1ZjXVHthon1-npWP2_I34At8Rkiw</recordid><startdate>20160121</startdate><enddate>20160121</enddate><creator>Mao, James X</creator><creator>Steckel, Janice A</creator><creator>Yan, Fangyong</creator><creator>Dhumal, Nilesh</creator><creator>Kim, Hyung</creator><creator>Damodaran, Krishnan</creator><scope>NPM</scope><scope>7X8</scope></search><sort><creationdate>20160121</creationdate><title>Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids</title><author>Mao, James X ; Steckel, Janice A ; Yan, Fangyong ; Dhumal, Nilesh ; Kim, Hyung ; Damodaran, Krishnan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-g350t-811682778f9116dce3a67bbe9ecdda1cdfe412401e6dd3e06fe537351802453b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mao, James X</creatorcontrib><creatorcontrib>Steckel, Janice A</creatorcontrib><creatorcontrib>Yan, Fangyong</creatorcontrib><creatorcontrib>Dhumal, Nilesh</creatorcontrib><creatorcontrib>Kim, Hyung</creatorcontrib><creatorcontrib>Damodaran, Krishnan</creatorcontrib><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mao, James X</au><au>Steckel, Janice A</au><au>Yan, Fangyong</au><au>Dhumal, Nilesh</au><au>Kim, Hyung</au><au>Damodaran, Krishnan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2016-01-21</date><risdate>2016</risdate><volume>18</volume><issue>3</issue><spage>1911</spage><epage>1917</epage><pages>1911-1917</pages><eissn>1463-9084</eissn><abstract>Efficient CO2 capture by ionic liquids needs a thorough understanding of underlying mechanisms of the CO2 interaction with ionic liquids, especially when it involves chemisorption. In this work we have systematically investigated the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate ionic liquids using density functional theory. Solvent effects are analyzed using QM/MM and QM/QM approaches with the help of molecular dynamics simulations and ONIOM methods. The investigation of different stepwise mechanisms shows that CO2 could be involved in the first step of the reaction mechanism, also a new two-step mechanism is proposed. The final stabilization step is analyzed and pointed out to be responsible for important experimentally-observed features of the reaction.</abstract><cop>England</cop><pmid>26687108</pmid><doi>10.1039/c5cp05713b</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier EISSN: 1463-9084
ispartof Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (3), p.1911-1917
issn 1463-9084
language eng
recordid cdi_proquest_miscellaneous_1760906460
source Royal Society Of Chemistry Journals; Alma/SFX Local Collection
title Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-22T08%3A56%3A09IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_pubme&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Understanding%20the%20mechanism%20of%20CO2%20capture%20by%201,3%20di-substituted%20imidazolium%20acetate%20based%20ionic%20liquids&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Mao,%20James%20X&rft.date=2016-01-21&rft.volume=18&rft.issue=3&rft.spage=1911&rft.epage=1917&rft.pages=1911-1917&rft.eissn=1463-9084&rft_id=info:doi/10.1039/c5cp05713b&rft_dat=%3Cproquest_pubme%3E1760906460%3C/proquest_pubme%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1760906460&rft_id=info:pmid/26687108&rfr_iscdi=true