Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules

Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules

The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonati...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (31), p.8994-9001
Hauptverfasser: Briones-Jurado, Claudia, Agacino-Valdés, Esther
Format: Artikel
Sprache:eng
Schlagworte:
A: Molecular Structure, Quantum Chemistry, General Theory
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 9001
container_issue 31
container_start_page 8994
container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
container_volume 113
creator Briones-Jurado, Claudia
Agacino-Valdés, Esther
description The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonation of several test molecules under different types of isomorphic substitution. Our results concerning geometries, energies, and infrared vibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedral sheet leads to stronger acid sites and more effective protonation of test molecules than those produced by substitution of silicon with aluminum in the tetrahedral sheet.
doi_str_mv 10.1021/jp900236r
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_67562421</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>67562421</sourcerecordid><originalsourceid>FETCH-LOGICAL-a313t-206724fe134204ec49ca8abb0fe08eb174d3884a5626291b43554f8bae2f60bc3</originalsourceid><addsrcrecordid>eNpt0MtKAzEUBuAgiq3VhS8g2Si4GM11Lu5q8QYVhdaFqyGTOUOnzExqkkH6Zu59MVNadOMqh_CdH86P0CklV5Qwer1cZYQwHts9NKSSkUgyKvfDTNIskjHPBujIuSUhhHImDtGAZjKjIkmG6P3Wfn91zkOJZ7UHh02Hx7ouo7kFtfl9Np1vja2bxnQB3OAxni_AWPC1Vg2e-b5c48_aL_CrNQUE34DuG3DH6KBSjYOT3TtCb_d388ljNH15eJqMp5HilPuIkThhogLKBSMCtMi0SlVRkApICgVNRMnTVCgZs5hltBBcSlGlhQJWxaTQfIQutrkraz56cD5va6ehaVQHpnd5nIRVwWiAl1uorXHOQpWvbN0qu84pyTc95r89Bnu2C-2LFso_uSsugPMtUNrlS9PbLtz4T9APInV6Bw</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>67562421</pqid></control><display><type>article</type><title>Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules</title><source>ACS Publications</source><creator>Briones-Jurado, Claudia ; Agacino-Valdés, Esther</creator><creatorcontrib>Briones-Jurado, Claudia ; Agacino-Valdés, Esther</creatorcontrib><description>The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonation of several test molecules under different types of isomorphic substitution. Our results concerning geometries, energies, and infrared vibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedral sheet leads to stronger acid sites and more effective protonation of test molecules than those produced by substitution of silicon with aluminum in the tetrahedral sheet.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp900236r</identifier><identifier>PMID: 19591477</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>A: Molecular Structure, Quantum Chemistry, General Theory</subject><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory, 2009-08, Vol.113 (31), p.8994-9001</ispartof><rights>Copyright © 2009 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a313t-206724fe134204ec49ca8abb0fe08eb174d3884a5626291b43554f8bae2f60bc3</citedby><cites>FETCH-LOGICAL-a313t-206724fe134204ec49ca8abb0fe08eb174d3884a5626291b43554f8bae2f60bc3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp900236r$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp900236r$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,2763,27075,27923,27924,56737,56787</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19591477$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Briones-Jurado, Claudia</creatorcontrib><creatorcontrib>Agacino-Valdés, Esther</creatorcontrib><title>Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonation of several test molecules under different types of isomorphic substitution. Our results concerning geometries, energies, and infrared vibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedral sheet leads to stronger acid sites and more effective protonation of test molecules than those produced by substitution of silicon with aluminum in the tetrahedral sheet.</description><subject>A: Molecular Structure, Quantum Chemistry, General Theory</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNpt0MtKAzEUBuAgiq3VhS8g2Si4GM11Lu5q8QYVhdaFqyGTOUOnzExqkkH6Zu59MVNadOMqh_CdH86P0CklV5Qwer1cZYQwHts9NKSSkUgyKvfDTNIskjHPBujIuSUhhHImDtGAZjKjIkmG6P3Wfn91zkOJZ7UHh02Hx7ouo7kFtfl9Np1vja2bxnQB3OAxni_AWPC1Vg2e-b5c48_aL_CrNQUE34DuG3DH6KBSjYOT3TtCb_d388ljNH15eJqMp5HilPuIkThhogLKBSMCtMi0SlVRkApICgVNRMnTVCgZs5hltBBcSlGlhQJWxaTQfIQutrkraz56cD5va6ehaVQHpnd5nIRVwWiAl1uorXHOQpWvbN0qu84pyTc95r89Bnu2C-2LFso_uSsugPMtUNrlS9PbLtz4T9APInV6Bw</recordid><startdate>20090806</startdate><enddate>20090806</enddate><creator>Briones-Jurado, Claudia</creator><creator>Agacino-Valdés, Esther</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20090806</creationdate><title>Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules</title><author>Briones-Jurado, Claudia ; Agacino-Valdés, Esther</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a313t-206724fe134204ec49ca8abb0fe08eb174d3884a5626291b43554f8bae2f60bc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>A: Molecular Structure, Quantum Chemistry, General Theory</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Briones-Jurado, Claudia</creatorcontrib><creatorcontrib>Agacino-Valdés, Esther</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Briones-Jurado, Claudia</au><au>Agacino-Valdés, Esther</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2009-08-06</date><risdate>2009</risdate><volume>113</volume><issue>31</issue><spage>8994</spage><epage>9001</epage><pages>8994-9001</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonation of several test molecules under different types of isomorphic substitution. Our results concerning geometries, energies, and infrared vibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedral sheet leads to stronger acid sites and more effective protonation of test molecules than those produced by substitution of silicon with aluminum in the tetrahedral sheet.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>19591477</pmid><doi>10.1021/jp900236r</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1089-5639
ispartof The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (31), p.8994-9001
issn 1089-5639
1520-5215
language eng
recordid cdi_proquest_miscellaneous_67562421
source ACS Publications
subjects A: Molecular Structure, Quantum Chemistry, General Theory
title Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-13T07%3A54%3A06IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Br%C3%B8nsted%20Sites%20on%20Acid-Treated%20Montmorillonite:%20A%20Theoretical%20Study%20with%20Probe%20Molecules&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Briones-Jurado,%20Claudia&rft.date=2009-08-06&rft.volume=113&rft.issue=31&rft.spage=8994&rft.epage=9001&rft.pages=8994-9001&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/jp900236r&rft_dat=%3Cproquest_cross%3E67562421%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=67562421&rft_id=info:pmid/19591477&rfr_iscdi=true