The energetics of N2O dissociation on CaO(001)
Identifieur interne : 000C53 ( Main/Corpus ); précédent : 000C52; suivant : 000C54The energetics of N2O dissociation on CaO(001)
Auteurs : L. N. Kantorovich ; M. J. GillanSource :
- Surface Science [ 0039-6028 ] ; 1996.
English descriptors
Abstract
Ab initio calculations based on density-functional theory and the pseudopotential method have been used to investigate the energetics of the dissociation reaction N2O→N2 +O(s) leading to the deposition of oxygen O(s) on the CaO(001) surface. The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N2O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N2O of 0.8 eV. The relation of the results to experimental measurements on the reaction rate and also to oxygen thermal-desorption measurements is discussed.
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DOI: 10.1016/S0039-6028(96)01334-9
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N." last="Kantorovich">L. N. Kantorovich</name><affiliation><mods:affiliation>Physics Department, Keele University, Staffordshire ST5 5BG, UK</mods:affiliation></affiliation></author><author><name sortKey="Gillan, M J" sort="Gillan, M J" uniqKey="Gillan M" first="M. J." last="Gillan">M. J. 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The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N2O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N2O of 0.8 eV. The relation of the results to experimental measurements on the reaction rate and also to oxygen thermal-desorption measurements is discussed.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>L.N. Kantorovich</name><affiliations><json:string>Physics Department, Keele University, Staffordshire ST5 5BG, UK</json:string></affiliations></json:item><json:item><name>M.J. Gillan</name><affiliations><json:string>Physics Department, Keele University, Staffordshire ST5 5BG, UK</json:string><json:string>E-mail: pha71@keele.ac.uk</json:string></affiliations></json:item></author><subject><json:item><lang><json:string>eng</json:string></lang><value>Calcium oxide</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Density functional calculations</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Nitrogen oxides</value></json:item><json:item><lang><json:string>eng</json:string></lang><value>Surface chemical reaction</value></json:item></subject><articleId><json:string>96013349</json:string></articleId><language><json:string>eng</json:string></language><originalGenre><json:string>Full-length article</json:string></originalGenre><abstract>Ab initio calculations based on density-functional theory and the pseudopotential method have been used to investigate the energetics of the dissociation reaction N2O→N2 +O(s) leading to the deposition of oxygen O(s) on the CaO(001) surface. The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N2O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N2O of 0.8 eV. 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Present address: Physics Department, University College London, Gower Street, London WC1E 6BT, UK.</note><affiliation>On leave from University of Latvia, 19 Rainis, Riga, LV-1050, Latvia. Present address: Physics Department, University College London, Gower Street, London WC1E 6BT, UK.</affiliation><affiliation>Physics Department, Keele University, Staffordshire ST5 5BG, UK</affiliation></author><author><persName><forename type="first">M.J.</forename><surname>Gillan</surname></persName><email>pha71@keele.ac.uk</email><note type="correspondence"><p>Corresponding author. Fax: +44 1782 711093</p></note><affiliation>Physics Department, Keele University, Staffordshire ST5 5BG, UK</affiliation></author></analytic><monogr><title level="j">Surface Science</title><title level="j" type="abbrev">SUSC</title><idno type="pISSN">0039-6028</idno><idno type="PII">S0039-6028(00)X0075-1</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="1996"></date><biblScope unit="volume">376</biblScope><biblScope unit="issue">1–3</biblScope><biblScope unit="page" from="169">169</biblScope><biblScope unit="page" to="176">176</biblScope></imprint></monogr><idno type="istex">CD365A4B2A1B13889DC3A1304DB3C7DD980789D6</idno><idno type="DOI">10.1016/S0039-6028(96)01334-9</idno><idno type="PII">S0039-6028(96)01334-9</idno><idno type="ArticleID">96013349</idno></biblStruct></sourceDesc></fileDesc><profileDesc><creation><date>1997</date></creation><langUsage><language ident="en">en</language></langUsage><abstract xml:lang="en"><p>Ab initio calculations based on density-functional theory and the pseudopotential method have been used to investigate the energetics of the dissociation reaction N2O→N2 +O(s) leading to the deposition of oxygen O(s) on the CaO(001) surface. The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N2O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N2O of 0.8 eV. The relation of the results to experimental measurements on the reaction rate and also to oxygen thermal-desorption measurements is discussed.</p></abstract><textClass xml:lang="en"><keywords scheme="keyword"><list><head>Keywords</head><item><term>Calcium oxide</term></item><item><term>Density functional calculations</term></item><item><term>Nitrogen oxides</term></item><item><term>Surface chemical reaction</term></item></list></keywords></textClass></profileDesc><revisionDesc><change when="1996-11-25">Registration</change><change when="1996">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><original>false</original><mimetype>text/plain</mimetype><extension>txt</extension><uri>https://api.istex.fr/document/CD365A4B2A1B13889DC3A1304DB3C7DD980789D6/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Elsevier doc found" wicri:toSee="Elsevier, no converted or simple article"><istex:xmlDeclaration>version="1.0" encoding="UTF-8" </istex:xmlDeclaration><istex:docType PUBLIC="-//ES//DTD journal article DTD version 5.1.0//EN//XML" URI="art510.dtd" name="istex:docType"></istex:docType><istex:document><article version="5.1" xml:lang="en" docsubtype="fla"><item-info><jid>SUSC</jid><aid>96013349</aid><ce:pii>S0039-6028(96)01334-9</ce:pii><ce:doi>10.1016/S0039-6028(96)01334-9</ce:doi><ce:copyright type="unknown" year="1997"></ce:copyright></item-info><head><ce:title>The energetics of N<ce:inf>2</ce:inf>O dissociation on CaO(001)</ce:title><ce:author-group><ce:author><ce:given-name>L.N.</ce:given-name><ce:surname>Kantorovich</ce:surname><ce:cross-ref refid="fn1"><ce:sup>1</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>M.J.</ce:given-name><ce:surname>Gillan</ce:surname><ce:cross-ref refid="cor1"><ce:sup>*</ce:sup></ce:cross-ref><ce:e-address>pha71@keele.ac.uk</ce:e-address></ce:author><ce:affiliation><ce:textfn>Physics Department, Keele University, Staffordshire ST5 5BG, UK</ce:textfn></ce:affiliation><ce:correspondence id="cor1"><ce:label>*</ce:label><ce:text>Corresponding author. Fax: +44 1782 711093</ce:text></ce:correspondence><ce:footnote id="fn1"><ce:label>1</ce:label><ce:note-para>On leave from University of Latvia, 19 Rainis, Riga, LV-1050, Latvia. Present address: Physics Department, University College London, Gower Street, London WC1E 6BT, UK.</ce:note-para></ce:footnote></ce:author-group><ce:date-received day="1" month="11" year="1996"></ce:date-received><ce:date-accepted day="25" month="11" year="1996"></ce:date-accepted><ce:abstract id="ab1" class="author" xml:lang="en"><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para id="SP0005">Ab initio calculations based on density-functional theory and the pseudopotential method have been used to investigate the energetics of the dissociation reaction N<ce:inf>2</ce:inf>O→N<ce:inf>2</ce:inf> +O(s) leading to the deposition of oxygen O(s) on the CaO(001) surface. The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N<ce:inf>2</ce:inf>O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N<ce:inf>2</ce:inf>O of 0.8 eV. The relation of the results to experimental measurements on the reaction rate and also to oxygen thermal-desorption measurements is discussed.</ce:simple-para></ce:abstract-sec></ce:abstract><ce:keywords class="keyword" xml:lang="en"><ce:section-title>Keywords</ce:section-title><ce:keyword><ce:text>Calcium oxide</ce:text></ce:keyword><ce:keyword><ce:text>Density functional calculations</ce:text></ce:keyword><ce:keyword><ce:text>Nitrogen oxides</ce:text></ce:keyword><ce:keyword><ce:text>Surface chemical reaction</ce:text></ce:keyword></ce:keywords></head><tail><ce:bibliography id="R0005"><ce:section-title>References</ce:section-title><ce:bibliography-sec id="RS0005"><ce:bib-reference id="bib1"><ce:label>[1]</ce:label><sb:reference id="SB0005"><sb:contribution><sb:authors><sb:author><ce:surname>Henrich</ce:surname><ce:given-name>V.E.</ce:given-name></sb:author><sb:author><ce:surname>Cox</ce:surname><ce:given-name>P.A.</ce:given-name></sb:author></sb:authors><sb:title><sb:maintitle>The Surface Science of Oxides</sb:maintitle></sb:title></sb:contribution><sb:host><sb:book><sb:date>1994</sb:date><sb:publisher><sb:name>Cambridge University Press</sb:name><sb:location>Cambridge</sb:location></sb:publisher></sb:book></sb:host></sb:reference></ce:bib-reference><ce:bib-reference id="bib2"><ce:label>[2]</ce:label><sb:reference id="SB0010"><sb:contribution><sb:authors><sb:author><ce:surname>Witko</ce:surname><ce:given-name>M.</ce:given-name></sb:author></sb:authors></sb:contribution><sb:host><sb:issue><sb:series><sb:title><sb:maintitle>J. 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C: Solid State Phys.</sb:maintitle></sb:title><sb:volume-nr>4</sb:volume-nr></sb:series><sb:date>1971</sb:date></sb:issue><sb:pages><sb:first-page>2009</sb:first-page></sb:pages></sb:host></sb:reference></ce:bib-reference></ce:bibliography-sec></ce:bibliography></tail></article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo lang="en"><title>The energetics of N2O dissociation on CaO(001)</title></titleInfo><titleInfo type="alternative" lang="en" contentType="CDATA"><title>The energetics of N</title></titleInfo><name type="personal"><namePart type="given">L.N.</namePart><namePart type="family">Kantorovich</namePart><affiliation>Physics Department, Keele University, Staffordshire ST5 5BG, UK</affiliation><description>On leave from University of Latvia, 19 Rainis, Riga, LV-1050, Latvia. Present address: Physics Department, University College London, Gower Street, London WC1E 6BT, UK.</description><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">M.J.</namePart><namePart type="family">Gillan</namePart><affiliation>Physics Department, Keele University, Staffordshire ST5 5BG, UK</affiliation><affiliation>E-mail: pha71@keele.ac.uk</affiliation><description>Corresponding author. Fax: +44 1782 711093</description><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article" displayLabel="Full-length article"></genre><originInfo><publisher>ELSEVIER</publisher><dateIssued encoding="w3cdtf">1997</dateIssued><copyrightDate encoding="w3cdtf">1997</copyrightDate></originInfo><language><languageTerm type="code" authority="iso639-2b">eng</languageTerm><languageTerm type="code" authority="rfc3066">en</languageTerm></language><physicalDescription><internetMediaType>text/html</internetMediaType></physicalDescription><abstract lang="en">Ab initio calculations based on density-functional theory and the pseudopotential method have been used to investigate the energetics of the dissociation reaction N2O→N2 +O(s) leading to the deposition of oxygen O(s) on the CaO(001) surface. The calculations were performed on periodic systems using slab geometry, assuming that deposited O(s) forms a peroxide ion with surface lattice O. The reaction path is restricted to configurations in which the molecular axis of N2O is normal to the surface. The calculations show that the reaction is exothermic, with a reaction energy of 0.7 eV and a barrier height relative to free N2O of 0.8 eV. The relation of the results to experimental measurements on the reaction rate and also to oxygen thermal-desorption measurements is discussed.</abstract><subject lang="en"><genre>Keywords</genre><topic>Calcium oxide</topic><topic>Density functional calculations</topic><topic>Nitrogen oxides</topic><topic>Surface chemical reaction</topic></subject><relatedItem type="host"><titleInfo><title>Surface Science</title></titleInfo><titleInfo type="abbreviated"><title>SUSC</title></titleInfo><genre type="journal">journal</genre><originInfo><dateIssued encoding="w3cdtf">19970410</dateIssued></originInfo><identifier type="ISSN">0039-6028</identifier><identifier type="PII">S0039-6028(00)X0075-1</identifier><part><date>19970410</date><detail type="volume"><number>376</number><caption>vol.</caption></detail><detail type="issue"><number>1–3</number><caption>no.</caption></detail><extent unit="issue pages"><start>1</start><end>436</end></extent><extent unit="pages"><start>169</start><end>176</end></extent></part></relatedItem><identifier type="istex">CD365A4B2A1B13889DC3A1304DB3C7DD980789D6</identifier><identifier type="DOI">10.1016/S0039-6028(96)01334-9</identifier><identifier type="PII">S0039-6028(96)01334-9</identifier><identifier type="ArticleID">96013349</identifier><recordInfo><recordContentSource>ELSEVIER</recordContentSource></recordInfo></mods></metadata></istex></record>Pour manipuler ce document sous Unix (Dilib)
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