Ch4 dissociation on Ni surfaces : Density functional theory study

CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on th...

Full description

Saved in:
Bibliographic Details
Published in:Surface science 2006-08, Vol.600 (16), p.3226-3234
Main Authors: WANG, Sheng-Guang, CAO, Dong-Bo, LI, Yong-Wang, JIANGUO WANG, HAIJUN JIAO
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443
cites cdi_FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443
container_end_page 3234
container_issue 16
container_start_page 3226
container_title Surface science
container_volume 600
creator WANG, Sheng-Guang
CAO, Dong-Bo
LI, Yong-Wang
JIANGUO WANG
HAIJUN JIAO
description CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is the most preferred surface for CH4 dissociation, compared to Ni(110) and the widely investigated Ni(111).
doi_str_mv 10.1016/j.susc.2006.06.008
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_29527779</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>29527779</sourcerecordid><originalsourceid>FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443</originalsourceid><addsrcrecordid>eNpFkLtOwzAUhi0EEqXwAkxeYEs4ieNL2KpSLlIFC8yW49iqqzQpPsmQtydRK3H0SWf4L8NPyH0GaQaZeNqnOKBNcwCRzoC6IItMyTLJJVeXZAHAykRArq7JDeIepitKviCr9a6gdUDsbDB96Fo68RkoDtEb65A-0xfXYuhH6ofWzg7T0H7nujhS7Id6vCVX3jTo7s5_SX5eN9_r92T79faxXm0Ty0D1ia2csAX3kjGohZRVBdzV0kPmKuZN5kvJQPBc1Qwct740QijDq2oSOBQFW5LHU-8xdr-Dw14fAlrXNKZ13YA6L3kupSwnY34y2tghRuf1MYaDiaPOQM9r6b2e19LzWnoG1BR6OLcbtKbx0bQ24H9SgRCFAvYHS6xrqQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>29527779</pqid></control><display><type>article</type><title>Ch4 dissociation on Ni surfaces : Density functional theory study</title><source>Elsevier</source><creator>WANG, Sheng-Guang ; CAO, Dong-Bo ; LI, Yong-Wang ; JIANGUO WANG ; HAIJUN JIAO</creator><creatorcontrib>WANG, Sheng-Guang ; CAO, Dong-Bo ; LI, Yong-Wang ; JIANGUO WANG ; HAIJUN JIAO</creatorcontrib><description>CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is the most preferred surface for CH4 dissociation, compared to Ni(110) and the widely investigated Ni(111).</description><identifier>ISSN: 0039-6028</identifier><identifier>EISSN: 1879-2758</identifier><identifier>DOI: 10.1016/j.susc.2006.06.008</identifier><identifier>CODEN: SUSCAS</identifier><language>eng</language><publisher>Lausanne: Elsevier Science</publisher><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Cross-disciplinary physics: materials science; rheology ; Exact sciences and technology ; Physics</subject><ispartof>Surface science, 2006-08, Vol.600 (16), p.3226-3234</ispartof><rights>2006 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443</citedby><cites>FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&amp;idt=18066480$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>WANG, Sheng-Guang</creatorcontrib><creatorcontrib>CAO, Dong-Bo</creatorcontrib><creatorcontrib>LI, Yong-Wang</creatorcontrib><creatorcontrib>JIANGUO WANG</creatorcontrib><creatorcontrib>HAIJUN JIAO</creatorcontrib><title>Ch4 dissociation on Ni surfaces : Density functional theory study</title><title>Surface science</title><description>CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is the most preferred surface for CH4 dissociation, compared to Ni(110) and the widely investigated Ni(111).</description><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNpFkLtOwzAUhi0EEqXwAkxeYEs4ieNL2KpSLlIFC8yW49iqqzQpPsmQtydRK3H0SWf4L8NPyH0GaQaZeNqnOKBNcwCRzoC6IItMyTLJJVeXZAHAykRArq7JDeIepitKviCr9a6gdUDsbDB96Fo68RkoDtEb65A-0xfXYuhH6ofWzg7T0H7nujhS7Id6vCVX3jTo7s5_SX5eN9_r92T79faxXm0Ty0D1ia2csAX3kjGohZRVBdzV0kPmKuZN5kvJQPBc1Qwct740QijDq2oSOBQFW5LHU-8xdr-Dw14fAlrXNKZ13YA6L3kupSwnY34y2tghRuf1MYaDiaPOQM9r6b2e19LzWnoG1BR6OLcbtKbx0bQ24H9SgRCFAvYHS6xrqQ</recordid><startdate>20060815</startdate><enddate>20060815</enddate><creator>WANG, Sheng-Guang</creator><creator>CAO, Dong-Bo</creator><creator>LI, Yong-Wang</creator><creator>JIANGUO WANG</creator><creator>HAIJUN JIAO</creator><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20060815</creationdate><title>Ch4 dissociation on Ni surfaces : Density functional theory study</title><author>WANG, Sheng-Guang ; CAO, Dong-Bo ; LI, Yong-Wang ; JIANGUO WANG ; HAIJUN JIAO</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>WANG, Sheng-Guang</creatorcontrib><creatorcontrib>CAO, Dong-Bo</creatorcontrib><creatorcontrib>LI, Yong-Wang</creatorcontrib><creatorcontrib>JIANGUO WANG</creatorcontrib><creatorcontrib>HAIJUN JIAO</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>WANG, Sheng-Guang</au><au>CAO, Dong-Bo</au><au>LI, Yong-Wang</au><au>JIANGUO WANG</au><au>HAIJUN JIAO</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ch4 dissociation on Ni surfaces : Density functional theory study</atitle><jtitle>Surface science</jtitle><date>2006-08-15</date><risdate>2006</risdate><volume>600</volume><issue>16</issue><spage>3226</spage><epage>3234</epage><pages>3226-3234</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><notes>ObjectType-Article-2</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-1</notes><notes>content type line 23</notes><abstract>CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to anions after chemisorption. The site preference of CHx (x=0-3) species on Ni(111), Ni(100) and Ni(110) was located on the basis of the computed chemisorption energies. Ni(100) is the most preferred surface for CH4 dissociation, compared to Ni(110) and the widely investigated Ni(111).</abstract><cop>Lausanne</cop><cop>Amsterdam</cop><cop>New York, NY</cop><pub>Elsevier Science</pub><doi>10.1016/j.susc.2006.06.008</doi><tpages>9</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0039-6028
ispartof Surface science, 2006-08, Vol.600 (16), p.3226-3234
issn 0039-6028
1879-2758
language eng
recordid cdi_proquest_miscellaneous_29527779
source Elsevier
subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Physics
title Ch4 dissociation on Ni surfaces : Density functional theory study
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-09-23T02%3A34%3A03IST&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=Ch4%20dissociation%20on%20Ni%20surfaces%20:%20Density%20functional%20theory%20study&rft.jtitle=Surface%20science&rft.au=WANG,%20Sheng-Guang&rft.date=2006-08-15&rft.volume=600&rft.issue=16&rft.spage=3226&rft.epage=3234&rft.pages=3226-3234&rft.issn=0039-6028&rft.eissn=1879-2758&rft.coden=SUSCAS&rft_id=info:doi/10.1016/j.susc.2006.06.008&rft_dat=%3Cproquest_cross%3E29527779%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-c308t-cbe6c45f7330d677bb05ed7f01eb3fa1f97306528d30e5cf9a668a5bbf9750443%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=29527779&rft_id=info:pmid/&rfr_iscdi=true