Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface
Oxygen vacancy O-terminated surface is confirmed the most exposed h-WO3 (001) surface theoretically for the first time, which determine the material’s performance actually. [Display omitted] It is known that exposed surface determines material’s performance. WO3 is widely used in gas sensing and its...
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| Veröffentlicht in: | Chinese chemical letters 2020-08, Vol.31 (8), p.2095-2098 |
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| container_title | Chinese chemical letters |
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| creator | Tian, Feng Hui Liu, Zhenze Tian, Jin Zhang, Yunfan |
| description | Oxygen vacancy O-terminated surface is confirmed the most exposed h-WO3 (001) surface theoretically for the first time, which determine the material’s performance actually.
[Display omitted]
It is known that exposed surface determines material’s performance. WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3 (001) surface, judging from competitive adsorption of CO and O2, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO3 (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research. |
| doi_str_mv | 10.1016/j.cclet.2020.01.015 |
| format | Article |
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[Display omitted]
It is known that exposed surface determines material’s performance. WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3 (001) surface, judging from competitive adsorption of CO and O2, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO3 (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research.</description><identifier>ISSN: 1001-8417</identifier><identifier>EISSN: 1878-5964</identifier><identifier>DOI: 10.1016/j.cclet.2020.01.015</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Competitive adsorption ; Exposed surface determination theoretically ; Hexagonal WO3 ; Oxygen vacancy O-terminated surface ; Working surface</subject><ispartof>Chinese chemical letters, 2020-08, Vol.31 (8), p.2095-2098</ispartof><rights>2020 The Author</rights><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c335t-a5f9737ae6a29b8965c95ee645731f6773584cad9935fa3ed4db061189a2f3713</citedby><cites>FETCH-LOGICAL-c335t-a5f9737ae6a29b8965c95ee645731f6773584cad9935fa3ed4db061189a2f3713</cites><orcidid>0000-0002-9182-6398</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://www.wanfangdata.com.cn/images/PeriodicalImages/zghxkb/zghxkb.jpg</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.cclet.2020.01.015$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Tian, Feng Hui</creatorcontrib><creatorcontrib>Liu, Zhenze</creatorcontrib><creatorcontrib>Tian, Jin</creatorcontrib><creatorcontrib>Zhang, Yunfan</creatorcontrib><title>Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface</title><title>Chinese chemical letters</title><description>Oxygen vacancy O-terminated surface is confirmed the most exposed h-WO3 (001) surface theoretically for the first time, which determine the material’s performance actually.
[Display omitted]
It is known that exposed surface determines material’s performance. WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3 (001) surface, judging from competitive adsorption of CO and O2, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO3 (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research.</description><subject>Competitive adsorption</subject><subject>Exposed surface determination theoretically</subject><subject>Hexagonal WO3</subject><subject>Oxygen vacancy O-terminated surface</subject><subject>Working surface</subject><issn>1001-8417</issn><issn>1878-5964</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9UMtKw0AUDaJgrX6Bm9mpi8SZTOYluJDiCwrZVNwIw3RyJ01tkzKT1tSvN7WKO-HAvXDOuY8TRecEJwQTfj1PrF1Am6Q4xQkmPdhBNCBSyJgpnh32PcYklhkRx9FJCHOMUykpH0RvebctoUYbY01ttyiPW_DLqjYtFCisvTMWbtBkBmjZhBZBt2rCH4Mah2bQmbKpzQK95hRd9nuufunT6MiZRYCznzqMXh7uJ6OneJw_Po_uxrGllLWxYU4JKgxwk6qpVJxZxQB4xgQljgtBmcysKZSizBkKRVZMMSdEKpM6KggdRhf7uR-mdqYu9bxZ-_6ioD_LWfc-3cWCJSaiV9K90vomBA9Or3y1NH6rCda7KPVcf0epdx6NSQ_Wu273Luif2FTgdbAV1BaKyoNtddFU__q_AAGJfCs</recordid><startdate>20200801</startdate><enddate>20200801</enddate><creator>Tian, Feng Hui</creator><creator>Liu, Zhenze</creator><creator>Tian, Jin</creator><creator>Zhang, Yunfan</creator><general>Elsevier B.V</general><general>Institute of Computational Science and Engineering, State Key Laboratory of Bio-Fibers and Eco-Textiles&College of Chemistry and Chemical Engineering&College of Environmental Science and Engineering, Qingdao University, Qingdao 266071, China</general><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope><orcidid>https://orcid.org/0000-0002-9182-6398</orcidid></search><sort><creationdate>20200801</creationdate><title>Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface</title><author>Tian, Feng Hui ; Liu, Zhenze ; Tian, Jin ; Zhang, Yunfan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c335t-a5f9737ae6a29b8965c95ee645731f6773584cad9935fa3ed4db061189a2f3713</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Competitive adsorption</topic><topic>Exposed surface determination theoretically</topic><topic>Hexagonal WO3</topic><topic>Oxygen vacancy O-terminated surface</topic><topic>Working surface</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tian, Feng Hui</creatorcontrib><creatorcontrib>Liu, Zhenze</creatorcontrib><creatorcontrib>Tian, Jin</creatorcontrib><creatorcontrib>Zhang, Yunfan</creatorcontrib><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chinese chemical letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tian, Feng Hui</au><au>Liu, Zhenze</au><au>Tian, Jin</au><au>Zhang, Yunfan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface</atitle><jtitle>Chinese chemical letters</jtitle><date>2020-08-01</date><risdate>2020</risdate><volume>31</volume><issue>8</issue><spage>2095</spage><epage>2098</epage><pages>2095-2098</pages><issn>1001-8417</issn><eissn>1878-5964</eissn><abstract>Oxygen vacancy O-terminated surface is confirmed the most exposed h-WO3 (001) surface theoretically for the first time, which determine the material’s performance actually.
[Display omitted]
It is known that exposed surface determines material’s performance. WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3 (001) surface, judging from competitive adsorption of CO and O2, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO3 (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.cclet.2020.01.015</doi><tpages>4</tpages><orcidid>https://orcid.org/0000-0002-9182-6398</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1001-8417 |
| ispartof | Chinese chemical letters, 2020-08, Vol.31 (8), p.2095-2098 |
| issn | 1001-8417 1878-5964 |
| language | eng |
| recordid | cdi_wanfang_journals_zghxkb202008017 |
| source | Access via ScienceDirect (Elsevier); Alma/SFX Local Collection |
| subjects | Competitive adsorption Exposed surface determination theoretically Hexagonal WO3 Oxygen vacancy O-terminated surface Working surface |
| title | Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface |
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