The effect of strain on water dissociation on reduced rutile TiO2(110) surface
The effect of external uniaxial strain on water dissociation on a reduced rutile TiO2(110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [110] is applied, the energy barrier of water dissociation substantially decreases with th...
Gespeichert in:
| Veröffentlicht in: | RSC advances 2021-03, Vol.11 (15), p.8485-8490 |
|---|---|
| Hauptverfasser: | , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 8490 |
|---|---|
| container_issue | 15 |
| container_start_page | 8485 |
| container_title | RSC advances |
| container_volume | 11 |
| creator | Zhi-Wen, Wang Wei-Guang, Chen Teng, Da Zhang, Jie An-Ming, Li Zhao-Han, Li Tang, Ya-Nan |
| description | The effect of external uniaxial strain on water dissociation on a reduced rutile TiO2(110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [110] is applied, the energy barrier of water dissociation substantially decreases with the increase of strain. In particular, water almost automatically dissociates when the strain is larger than 3%. Besides, the water dissociation mechanism changes from indirect to direct dissociation when the compressive strain is larger than 1.3% along [110] or 3% along [001]. The results strongly suggest that it is feasible to engineer the water dissociation on the reduced rutile TiO2(110) surface using external strain. |
| doi_str_mv | 10.1039/d1ra00251a |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_8695215</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2651691059</sourcerecordid><originalsourceid>FETCH-LOGICAL-p307t-eca3da752513a105be8dab9cccfb597e5f7d4050aa4a969d562fef889f93397e3</originalsourceid><addsrcrecordid>eNpdkM1LAzEQxYMgttRe_AsCXuphNR-b7eYiSPELir3U8zJNJjZlu6nJruJ_b9BedC4D8x4_3htCLji75kzqG8sjMCYUhxMyFqysCsEqPSLTlHYsT6W4qPgZGUlVCilrNiYv6y1SdA5NT4OjqY_gOxo6-gk9Rmp9SsF46H34uUa0g0FL49D7Funar8SMc3ZF0xAdGDwnpw7ahNPjnpDXh_v14qlYrh6fF3fL4iDZvC_QgLQwVzmqBM7UBmsLG22McRul56jc3JZMMYASdKWtqoRDV9faaSmzLifk9pd7GDZ7tAa7HLxtDtHvIX41AXzzV-n8tnkLH01daSW4yoDZERDD-4Cpb_Y-GWxb6DAMqRH5V5XO0XS2Xv6z7sIQu1yvEaUuuZSlVPIbRs50lw</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2494133435</pqid></control><display><type>article</type><title>The effect of strain on water dissociation on reduced rutile TiO2(110) surface</title><source>DOAJ Directory of Open Access Journals</source><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><source>PubMed Central Open Access</source><source>PubMed Central</source><creator>Zhi-Wen, Wang ; Wei-Guang, Chen ; Teng, Da ; Zhang, Jie ; An-Ming, Li ; Zhao-Han, Li ; Tang, Ya-Nan</creator><creatorcontrib>Zhi-Wen, Wang ; Wei-Guang, Chen ; Teng, Da ; Zhang, Jie ; An-Ming, Li ; Zhao-Han, Li ; Tang, Ya-Nan</creatorcontrib><description>The effect of external uniaxial strain on water dissociation on a reduced rutile TiO2(110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [110] is applied, the energy barrier of water dissociation substantially decreases with the increase of strain. In particular, water almost automatically dissociates when the strain is larger than 3%. Besides, the water dissociation mechanism changes from indirect to direct dissociation when the compressive strain is larger than 1.3% along [110] or 3% along [001]. The results strongly suggest that it is feasible to engineer the water dissociation on the reduced rutile TiO2(110) surface using external strain.</description><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d1ra00251a</identifier><identifier>PMID: 35423380</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Chemistry ; Compressive properties ; Energy of dissociation ; First principles ; Rutile ; Tensile strain ; Titanium dioxide</subject><ispartof>RSC advances, 2021-03, Vol.11 (15), p.8485-8490</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><rights>This journal is © The Royal Society of Chemistry 2021 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695215/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8695215/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27924,27925,53791,53793</link.rule.ids></links><search><creatorcontrib>Zhi-Wen, Wang</creatorcontrib><creatorcontrib>Wei-Guang, Chen</creatorcontrib><creatorcontrib>Teng, Da</creatorcontrib><creatorcontrib>Zhang, Jie</creatorcontrib><creatorcontrib>An-Ming, Li</creatorcontrib><creatorcontrib>Zhao-Han, Li</creatorcontrib><creatorcontrib>Tang, Ya-Nan</creatorcontrib><title>The effect of strain on water dissociation on reduced rutile TiO2(110) surface</title><title>RSC advances</title><description>The effect of external uniaxial strain on water dissociation on a reduced rutile TiO2(110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [110] is applied, the energy barrier of water dissociation substantially decreases with the increase of strain. In particular, water almost automatically dissociates when the strain is larger than 3%. Besides, the water dissociation mechanism changes from indirect to direct dissociation when the compressive strain is larger than 1.3% along [110] or 3% along [001]. The results strongly suggest that it is feasible to engineer the water dissociation on the reduced rutile TiO2(110) surface using external strain.</description><subject>Chemistry</subject><subject>Compressive properties</subject><subject>Energy of dissociation</subject><subject>First principles</subject><subject>Rutile</subject><subject>Tensile strain</subject><subject>Titanium dioxide</subject><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkM1LAzEQxYMgttRe_AsCXuphNR-b7eYiSPELir3U8zJNJjZlu6nJruJ_b9BedC4D8x4_3htCLji75kzqG8sjMCYUhxMyFqysCsEqPSLTlHYsT6W4qPgZGUlVCilrNiYv6y1SdA5NT4OjqY_gOxo6-gk9Rmp9SsF46H34uUa0g0FL49D7Funar8SMc3ZF0xAdGDwnpw7ahNPjnpDXh_v14qlYrh6fF3fL4iDZvC_QgLQwVzmqBM7UBmsLG22McRul56jc3JZMMYASdKWtqoRDV9faaSmzLifk9pd7GDZ7tAa7HLxtDtHvIX41AXzzV-n8tnkLH01daSW4yoDZERDD-4Cpb_Y-GWxb6DAMqRH5V5XO0XS2Xv6z7sIQu1yvEaUuuZSlVPIbRs50lw</recordid><startdate>20210309</startdate><enddate>20210309</enddate><creator>Zhi-Wen, Wang</creator><creator>Wei-Guang, Chen</creator><creator>Teng, Da</creator><creator>Zhang, Jie</creator><creator>An-Ming, Li</creator><creator>Zhao-Han, Li</creator><creator>Tang, Ya-Nan</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20210309</creationdate><title>The effect of strain on water dissociation on reduced rutile TiO2(110) surface</title><author>Zhi-Wen, Wang ; Wei-Guang, Chen ; Teng, Da ; Zhang, Jie ; An-Ming, Li ; Zhao-Han, Li ; Tang, Ya-Nan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p307t-eca3da752513a105be8dab9cccfb597e5f7d4050aa4a969d562fef889f93397e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Chemistry</topic><topic>Compressive properties</topic><topic>Energy of dissociation</topic><topic>First principles</topic><topic>Rutile</topic><topic>Tensile strain</topic><topic>Titanium dioxide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhi-Wen, Wang</creatorcontrib><creatorcontrib>Wei-Guang, Chen</creatorcontrib><creatorcontrib>Teng, Da</creatorcontrib><creatorcontrib>Zhang, Jie</creatorcontrib><creatorcontrib>An-Ming, Li</creatorcontrib><creatorcontrib>Zhao-Han, Li</creatorcontrib><creatorcontrib>Tang, Ya-Nan</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhi-Wen, Wang</au><au>Wei-Guang, Chen</au><au>Teng, Da</au><au>Zhang, Jie</au><au>An-Ming, Li</au><au>Zhao-Han, Li</au><au>Tang, Ya-Nan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The effect of strain on water dissociation on reduced rutile TiO2(110) surface</atitle><jtitle>RSC advances</jtitle><date>2021-03-09</date><risdate>2021</risdate><volume>11</volume><issue>15</issue><spage>8485</spage><epage>8490</epage><pages>8485-8490</pages><eissn>2046-2069</eissn><abstract>The effect of external uniaxial strain on water dissociation on a reduced rutile TiO2(110) surface has been theoretically studied using first-principles calculations. We find that when the tensile strain along [110] is applied, the energy barrier of water dissociation substantially decreases with the increase of strain. In particular, water almost automatically dissociates when the strain is larger than 3%. Besides, the water dissociation mechanism changes from indirect to direct dissociation when the compressive strain is larger than 1.3% along [110] or 3% along [001]. The results strongly suggest that it is feasible to engineer the water dissociation on the reduced rutile TiO2(110) surface using external strain.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>35423380</pmid><doi>10.1039/d1ra00251a</doi><tpages>6</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | EISSN: 2046-2069 |
| ispartof | RSC advances, 2021-03, Vol.11 (15), p.8485-8490 |
| issn | 2046-2069 |
| language | eng |
| recordid | cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_8695215 |
| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central Open Access; PubMed Central |
| subjects | Chemistry Compressive properties Energy of dissociation First principles Rutile Tensile strain Titanium dioxide |
| title | The effect of strain on water dissociation on reduced rutile TiO2(110) surface |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T20%3A11%3A49IST&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=The%20effect%20of%20strain%20on%20water%20dissociation%20on%20reduced%20rutile%20TiO2(110)%20surface&rft.jtitle=RSC%20advances&rft.au=Zhi-Wen,%20Wang&rft.date=2021-03-09&rft.volume=11&rft.issue=15&rft.spage=8485&rft.epage=8490&rft.pages=8485-8490&rft.eissn=2046-2069&rft_id=info:doi/10.1039/d1ra00251a&rft_dat=%3Cproquest_pubme%3E2651691059%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=2494133435&rft_id=info:pmid/35423380&rfr_iscdi=true |