CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study

CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study

A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared with IR experiments from the literature. The results show that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO....

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of physical chemistry. B 2005-09, Vol.109 (35), p.16774-16781
Hauptverfasser: Jensen, Morten B, Pettersson, Lars G. M, Swang, Ole, Olsbye, Unni
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 16781
container_issue 35
container_start_page 16774
container_title The journal of physical chemistry. B
container_volume 109
creator Jensen, Morten B
Pettersson, Lars G. M
Swang, Ole
Olsbye, Unni
description A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared with IR experiments from the literature. The results show that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO. The former assignment contradicts the common assumption of adsorption of CO2 in a bidentate configuration. On CaO, CO2 adsorbs as monodentate on both edge and corner sites, which is a reinterpretation of earlier experimental work. On terrace (100) sites, none of the adsorption modes on MgO or CaO possess calculated frequencies in agreement with the experimental IR spectra. These experimental bands were tentatively assigned to some slightly perturbed double negatively charged carbonate ions at the surface, rather than the monodentate structure suggested in the literature.
doi_str_mv 10.1021/jp052037h
format Article
fullrecord <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_proquest_miscellaneous_70176367</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>70176367</sourcerecordid><originalsourceid>FETCH-LOGICAL-a343t-2df19c2464b71a8ad9f7ce72ad60549906862022685ac4cbdce86f36e064ffad3</originalsourceid><addsrcrecordid>eNo9kclOwzAQhi0EYj_wAsgXuAW8JHbCDaVsUlGpWs7W1HEgJRt2jODGldfkSTBqQZrR_NJ8M5oFoSNKzihh9HzZk4QRLp830C4NKgouN9daUCJ20J5zS0JYwlKxjXaoSBNOudhFj_mE4Vln-6HqWhzs_mmCoS1wDhM887YEbdzF9-cXvsR51_RgYajeDJ56aAff4PzZNJWGGue1d4OxeDb44uMAbZVQO3O4jvvo8fpqnt9G48nNXX45joDHfIhYUdJMs1jEC0khhSIrpTaSQSFIEmcZEalghLEwLehYLwptUlFyYYiIyxIKvo9OV31727164wbVVE6buobWdN4pSagUXMgAHq9Bv2hMoXpbNWA_1N8hAhCtgCps8f6fB_uiQrlM1Pxhpq4zMR3djlM1CvzJigft1LLztg17KkrU70PU_0P4DzHCeQc</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>70176367</pqid></control><display><type>article</type><title>CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study</title><source>American Chemical Society Journals</source><creator>Jensen, Morten B ; Pettersson, Lars G. M ; Swang, Ole ; Olsbye, Unni</creator><creatorcontrib>Jensen, Morten B ; Pettersson, Lars G. M ; Swang, Ole ; Olsbye, Unni</creatorcontrib><description>A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared with IR experiments from the literature. The results show that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO. The former assignment contradicts the common assumption of adsorption of CO2 in a bidentate configuration. On CaO, CO2 adsorbs as monodentate on both edge and corner sites, which is a reinterpretation of earlier experimental work. On terrace (100) sites, none of the adsorption modes on MgO or CaO possess calculated frequencies in agreement with the experimental IR spectra. These experimental bands were tentatively assigned to some slightly perturbed double negatively charged carbonate ions at the surface, rather than the monodentate structure suggested in the literature.</description><identifier>ISSN: 1520-6106</identifier><identifier>EISSN: 1520-5207</identifier><identifier>DOI: 10.1021/jp052037h</identifier><identifier>PMID: 16853136</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><ispartof>The journal of physical chemistry. B, 2005-09, Vol.109 (35), p.16774-16781</ispartof><rights>Copyright © 2005 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp052037h$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp052037h$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,780,784,27076,27924,27925,56738,56788</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16853136$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Jensen, Morten B</creatorcontrib><creatorcontrib>Pettersson, Lars G. M</creatorcontrib><creatorcontrib>Swang, Ole</creatorcontrib><creatorcontrib>Olsbye, Unni</creatorcontrib><title>CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study</title><title>The journal of physical chemistry. B</title><addtitle>J. Phys. Chem. B</addtitle><description>A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared with IR experiments from the literature. The results show that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO. The former assignment contradicts the common assumption of adsorption of CO2 in a bidentate configuration. On CaO, CO2 adsorbs as monodentate on both edge and corner sites, which is a reinterpretation of earlier experimental work. On terrace (100) sites, none of the adsorption modes on MgO or CaO possess calculated frequencies in agreement with the experimental IR spectra. These experimental bands were tentatively assigned to some slightly perturbed double negatively charged carbonate ions at the surface, rather than the monodentate structure suggested in the literature.</description><issn>1520-6106</issn><issn>1520-5207</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNo9kclOwzAQhi0EYj_wAsgXuAW8JHbCDaVsUlGpWs7W1HEgJRt2jODGldfkSTBqQZrR_NJ8M5oFoSNKzihh9HzZk4QRLp830C4NKgouN9daUCJ20J5zS0JYwlKxjXaoSBNOudhFj_mE4Vln-6HqWhzs_mmCoS1wDhM887YEbdzF9-cXvsR51_RgYajeDJ56aAff4PzZNJWGGue1d4OxeDb44uMAbZVQO3O4jvvo8fpqnt9G48nNXX45joDHfIhYUdJMs1jEC0khhSIrpTaSQSFIEmcZEalghLEwLehYLwptUlFyYYiIyxIKvo9OV31727164wbVVE6buobWdN4pSagUXMgAHq9Bv2hMoXpbNWA_1N8hAhCtgCps8f6fB_uiQrlM1Pxhpq4zMR3djlM1CvzJigft1LLztg17KkrU70PU_0P4DzHCeQc</recordid><startdate>20050908</startdate><enddate>20050908</enddate><creator>Jensen, Morten B</creator><creator>Pettersson, Lars G. M</creator><creator>Swang, Ole</creator><creator>Olsbye, Unni</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>NPM</scope><scope>7X8</scope></search><sort><creationdate>20050908</creationdate><title>CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study</title><author>Jensen, Morten B ; Pettersson, Lars G. M ; Swang, Ole ; Olsbye, Unni</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a343t-2df19c2464b71a8ad9f7ce72ad60549906862022685ac4cbdce86f36e064ffad3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Jensen, Morten B</creatorcontrib><creatorcontrib>Pettersson, Lars G. M</creatorcontrib><creatorcontrib>Swang, Ole</creatorcontrib><creatorcontrib>Olsbye, Unni</creatorcontrib><collection>Istex</collection><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>The journal of physical chemistry. B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Jensen, Morten B</au><au>Pettersson, Lars G. M</au><au>Swang, Ole</au><au>Olsbye, Unni</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study</atitle><jtitle>The journal of physical chemistry. B</jtitle><addtitle>J. Phys. Chem. B</addtitle><date>2005-09-08</date><risdate>2005</risdate><volume>109</volume><issue>35</issue><spage>16774</spage><epage>16781</epage><pages>16774-16781</pages><issn>1520-6106</issn><eissn>1520-5207</eissn><abstract>A comparative quantum chemical study of CO2 adsorption on MgO and CaO has been carried out. Theoretical infrared (IR) frequencies are calculated and compared with IR experiments from the literature. The results show that CO2 adsorbs as monodentate on edge sites and bidentate on corner sites on MgO. The former assignment contradicts the common assumption of adsorption of CO2 in a bidentate configuration. On CaO, CO2 adsorbs as monodentate on both edge and corner sites, which is a reinterpretation of earlier experimental work. On terrace (100) sites, none of the adsorption modes on MgO or CaO possess calculated frequencies in agreement with the experimental IR spectra. These experimental bands were tentatively assigned to some slightly perturbed double negatively charged carbonate ions at the surface, rather than the monodentate structure suggested in the literature.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>16853136</pmid><doi>10.1021/jp052037h</doi><tpages>8</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1520-6106
ispartof The journal of physical chemistry. B, 2005-09, Vol.109 (35), p.16774-16781
issn 1520-6106
1520-5207
language eng
recordid cdi_proquest_miscellaneous_70176367
source American Chemical Society Journals
title CO2 Sorption on MgO and CaO Surfaces:  A Comparative Quantum Chemical Cluster Study
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-20T06%3A20%3A51IST&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=CO2%20Sorption%20on%20MgO%20and%20CaO%20Surfaces:%E2%80%89%20A%20Comparative%20Quantum%20Chemical%20Cluster%20Study&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20B&rft.au=Jensen,%20Morten%20B&rft.date=2005-09-08&rft.volume=109&rft.issue=35&rft.spage=16774&rft.epage=16781&rft.pages=16774-16781&rft.issn=1520-6106&rft.eissn=1520-5207&rft_id=info:doi/10.1021/jp052037h&rft_dat=%3Cproquest_pubme%3E70176367%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=70176367&rft_id=info:pmid/16853136&rfr_iscdi=true