A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces

A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces

Water adsorption and decomposition on the low-index anatase TiO2 surfaces were investigated by the periodic density functional theory calculations. The reaction pathway between water molecule adsorption and dissociative adsorption was determined by using the method of complete linear synchronous tra...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of physical chemistry. C 2012-04, Vol.116 (13), p.7430-7441
Hauptverfasser: Zhao, Zongyan, Li, Zhaosheng, Zou, Zhigang
Format: Artikel
Sprache:eng
Schlagworte:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Solid surfaces and solid-solid interfaces
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 7441
container_issue 13
container_start_page 7430
container_title Journal of physical chemistry. C
container_volume 116
creator Zhao, Zongyan
Li, Zhaosheng
Zou, Zhigang
description Water adsorption and decomposition on the low-index anatase TiO2 surfaces were investigated by the periodic density functional theory calculations. The reaction pathway between water molecule adsorption and dissociative adsorption was determined by using the method of complete linear synchronous transit/quadratic synchronous transit. The existence of Brønzed–Evans–Polanyi relationships for the decomposition reaction of water on TiO2 surfaces was revealed. The results showed that the water decomposition reaction is a surface-structure-sensitive process, and it is determined not only by the surface energy but also by the surface properties. On these low-index surfaces, the chemical activity for the water decomposition reaction decreases in the order (001) > (103)f > (100) > (110) > (103)s > (101). The surfaces can be divided into two groups, according to the magnitude of additional surface dipole moment, that obey the Brønzed–Evans–Polanyi relationship.
doi_str_mv 10.1021/jp212407s
format Article
fullrecord <record><control><sourceid>acs_pasca</sourceid><recordid>TN_cdi_pascalfrancis_primary_25791483</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>c438446586</sourcerecordid><originalsourceid>FETCH-LOGICAL-a211t-c5ad45bf23bafdcce37c9ddaef2fce90ca7902e472f0411f5fe911ffdc322db73</originalsourceid><addsrcrecordid>eNpFUE1LAzEUDKJgrR78B7l4XM0ncY9L_Wih0EMrHpfX5IWmtJslSdH-e9cPKjyYx2NmmDeE3HJ2z5ngD9tecKGYyWdkxGspKqO0Pj_tylySq5y3jGnJuByR2NDVBmPCEizs6LIc3JFGT9-hYKKNyzH1JcSOQufoE9q472MOP5dhygbpPH5Us87h5yCOwW5C3GNJwdKmgwIZ6SosBF0ekgeL-ZpceNhlvPnDMXl7eV5NptV88TqbNPMKBOelshqc0msv5Bq8sxalsbVzgF54izWzYGomUBnhmeLca4_1AANVCuHWRo7J3a9vD3l4zCfobMhtn8Ie0rEV2tRcPcp_HtjcbuMhdUOqlrP2u8321Kb8Av72aYI</addsrcrecordid><sourcetype>Index Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces</title><source>ACS Publications</source><creator>Zhao, Zongyan ; Li, Zhaosheng ; Zou, Zhigang</creator><creatorcontrib>Zhao, Zongyan ; Li, Zhaosheng ; Zou, Zhigang</creatorcontrib><description>Water adsorption and decomposition on the low-index anatase TiO2 surfaces were investigated by the periodic density functional theory calculations. The reaction pathway between water molecule adsorption and dissociative adsorption was determined by using the method of complete linear synchronous transit/quadratic synchronous transit. The existence of Brønzed–Evans–Polanyi relationships for the decomposition reaction of water on TiO2 surfaces was revealed. The results showed that the water decomposition reaction is a surface-structure-sensitive process, and it is determined not only by the surface energy but also by the surface properties. On these low-index surfaces, the chemical activity for the water decomposition reaction decreases in the order (001) &gt; (103)f &gt; (100) &gt; (110) &gt; (103)s &gt; (101). The surfaces can be divided into two groups, according to the magnitude of additional surface dipole moment, that obey the Brønzed–Evans–Polanyi relationship.</description><identifier>ISSN: 1932-7447</identifier><identifier>EISSN: 1932-7455</identifier><identifier>DOI: 10.1021/jp212407s</identifier><language>eng</language><publisher>Columbus, OH: American Chemical Society</publisher><subject>Condensed matter: structure, mechanical and thermal properties ; Exact sciences and technology ; Physics ; Solid surfaces and solid-solid interfaces ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><ispartof>Journal of physical chemistry. C, 2012-04, Vol.116 (13), p.7430-7441</ispartof><rights>Copyright © 2012 American Chemical Society</rights><rights>2015 INIST-CNRS</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/jp212407s$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp212407s$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,27055,27903,27904,56717,56767</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&amp;idt=25791483$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhao, Zongyan</creatorcontrib><creatorcontrib>Li, Zhaosheng</creatorcontrib><creatorcontrib>Zou, Zhigang</creatorcontrib><title>A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces</title><title>Journal of physical chemistry. C</title><addtitle>J. Phys. Chem. C</addtitle><description>Water adsorption and decomposition on the low-index anatase TiO2 surfaces were investigated by the periodic density functional theory calculations. The reaction pathway between water molecule adsorption and dissociative adsorption was determined by using the method of complete linear synchronous transit/quadratic synchronous transit. The existence of Brønzed–Evans–Polanyi relationships for the decomposition reaction of water on TiO2 surfaces was revealed. The results showed that the water decomposition reaction is a surface-structure-sensitive process, and it is determined not only by the surface energy but also by the surface properties. On these low-index surfaces, the chemical activity for the water decomposition reaction decreases in the order (001) &gt; (103)f &gt; (100) &gt; (110) &gt; (103)s &gt; (101). The surfaces can be divided into two groups, according to the magnitude of additional surface dipole moment, that obey the Brønzed–Evans–Polanyi relationship.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><issn>1932-7447</issn><issn>1932-7455</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNpFUE1LAzEUDKJgrR78B7l4XM0ncY9L_Wih0EMrHpfX5IWmtJslSdH-e9cPKjyYx2NmmDeE3HJ2z5ngD9tecKGYyWdkxGspKqO0Pj_tylySq5y3jGnJuByR2NDVBmPCEizs6LIc3JFGT9-hYKKNyzH1JcSOQufoE9q472MOP5dhygbpPH5Us87h5yCOwW5C3GNJwdKmgwIZ6SosBF0ekgeL-ZpceNhlvPnDMXl7eV5NptV88TqbNPMKBOelshqc0msv5Bq8sxalsbVzgF54izWzYGomUBnhmeLca4_1AANVCuHWRo7J3a9vD3l4zCfobMhtn8Ie0rEV2tRcPcp_HtjcbuMhdUOqlrP2u8321Kb8Av72aYI</recordid><startdate>20120405</startdate><enddate>20120405</enddate><creator>Zhao, Zongyan</creator><creator>Li, Zhaosheng</creator><creator>Zou, Zhigang</creator><general>American Chemical Society</general><scope>IQODW</scope></search><sort><creationdate>20120405</creationdate><title>A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces</title><author>Zhao, Zongyan ; Li, Zhaosheng ; Zou, Zhigang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a211t-c5ad45bf23bafdcce37c9ddaef2fce90ca7902e472f0411f5fe911ffdc322db73</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhao, Zongyan</creatorcontrib><creatorcontrib>Li, Zhaosheng</creatorcontrib><creatorcontrib>Zou, Zhigang</creatorcontrib><collection>Pascal-Francis</collection><jtitle>Journal of physical chemistry. C</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhao, Zongyan</au><au>Li, Zhaosheng</au><au>Zou, Zhigang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces</atitle><jtitle>Journal of physical chemistry. C</jtitle><addtitle>J. Phys. Chem. C</addtitle><date>2012-04-05</date><risdate>2012</risdate><volume>116</volume><issue>13</issue><spage>7430</spage><epage>7441</epage><pages>7430-7441</pages><issn>1932-7447</issn><eissn>1932-7455</eissn><abstract>Water adsorption and decomposition on the low-index anatase TiO2 surfaces were investigated by the periodic density functional theory calculations. The reaction pathway between water molecule adsorption and dissociative adsorption was determined by using the method of complete linear synchronous transit/quadratic synchronous transit. The existence of Brønzed–Evans–Polanyi relationships for the decomposition reaction of water on TiO2 surfaces was revealed. The results showed that the water decomposition reaction is a surface-structure-sensitive process, and it is determined not only by the surface energy but also by the surface properties. On these low-index surfaces, the chemical activity for the water decomposition reaction decreases in the order (001) &gt; (103)f &gt; (100) &gt; (110) &gt; (103)s &gt; (101). The surfaces can be divided into two groups, according to the magnitude of additional surface dipole moment, that obey the Brønzed–Evans–Polanyi relationship.</abstract><cop>Columbus, OH</cop><pub>American Chemical Society</pub><doi>10.1021/jp212407s</doi><tpages>12</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1932-7447
ispartof Journal of physical chemistry. C, 2012-04, Vol.116 (13), p.7430-7441
issn 1932-7447
1932-7455
language eng
recordid cdi_pascalfrancis_primary_25791483
source ACS Publications
subjects Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Solid surfaces and solid-solid interfaces
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
title A Theoretical Study of Water Adsorption and Decomposition on the Low-Index Stoichiometric Anatase TiO2 Surfaces
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-21T18%3A38%3A11IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-acs_pasca&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=A%20Theoretical%20Study%20of%20Water%20Adsorption%20and%20Decomposition%20on%20the%20Low-Index%20Stoichiometric%20Anatase%20TiO2%20Surfaces&rft.jtitle=Journal%20of%20physical%20chemistry.%20C&rft.au=Zhao,%20Zongyan&rft.date=2012-04-05&rft.volume=116&rft.issue=13&rft.spage=7430&rft.epage=7441&rft.pages=7430-7441&rft.issn=1932-7447&rft.eissn=1932-7455&rft_id=info:doi/10.1021/jp212407s&rft_dat=%3Cacs_pasca%3Ec438446586%3C/acs_pasca%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true