Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface
Aiming at improving the visible‐light photocatalytic activities of TiO2(101) surface we make an in‐depth study on the TiO2(101) doped with 4d transition metal (TM) atoms. It is shown that the 4d TM dopings can not only produce new impurity energy bands in the band gap but also result in the semicond...
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| Veröffentlicht in: | International journal of quantum chemistry 2021-08, Vol.121 (16), p.n/a, Article 26683 |
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| creator | Ren, Yuehong Han, Qingzhen Su, Qiaozhi Yang, Jie Zhao, Yuehong Wen, Hao Jiang, Zhaotan |
| description | Aiming at improving the visible‐light photocatalytic activities of TiO2(101) surface we make an in‐depth study on the TiO2(101) doped with 4d transition metal (TM) atoms. It is shown that the 4d TM dopings can not only produce new impurity energy bands in the band gap but also result in the semiconductor–metal phase transition. Consequently, the visible‐light absorption is strongly strengthened due to the dopings of Y, Zr, Nb, Mo, and Ag, while it is only weakly improved for Tc, Ru, Rh, Pd, and Cd dopings. The improvement in visible‐light absorption can be attributed to the intraband or interband transition of electrons. Moreover, the photocatalytic activities are explored, and we find Y and Ag dopings can effectively enhance the photocatalytic activity of TiO2(101) surface. Thus the mechanism of improving photocatalytic activity of TiO2(101) has been clearly addressed, which is beneficial to further experimental and theoretical researches on TiO2 photocatalysts.
A comparative investigation on the photocatalytic activities of TiO2(101) doped by all 4d transition metals is carried out based on the density functional theory. The visible‐light absorption coefficient can be enhanced to different extent by doping 4d transition metals, which may be caused by the intraband or interband transition of electrons. |
| doi_str_mv | 10.1002/qua.26683 |
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A comparative investigation on the photocatalytic activities of TiO2(101) doped by all 4d transition metals is carried out based on the density functional theory. The visible‐light absorption coefficient can be enhanced to different extent by doping 4d transition metals, which may be caused by the intraband or interband transition of electrons.</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.26683</identifier><language>eng</language><publisher>Hoboken, USA: John Wiley & Sons, Inc</publisher><subject>4d transition metal doping ; Anatase ; anatase TiO2 surface ; Catalytic activity ; Chemistry ; Chemistry, Physical ; effective mass ; Electromagnetic absorption ; Energy bands ; Mathematics ; Mathematics, Interdisciplinary Applications ; Molybdenum ; Palladium ; Phase transitions ; Photocatalysis ; photocatalyst modification ; Physical chemistry ; Physical Sciences ; Physics ; Physics, Atomic, Molecular & Chemical ; Quantum physics ; Quantum Science & Technology ; Science & Technology ; Surface chemistry ; Titanium dioxide ; Transition metals ; visible‐light response ; Zirconium</subject><ispartof>International journal of quantum chemistry, 2021-08, Vol.121 (16), p.n/a, Article 26683</ispartof><rights>2021 Wiley Periodicals LLC.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>true</woscitedreferencessubscribed><woscitedreferencescount>7</woscitedreferencescount><woscitedreferencesoriginalsourcerecordid>wos000643134400001</woscitedreferencesoriginalsourcerecordid><cites>FETCH-LOGICAL-p2233-6c47ad56f827323798943c5417455f205355fc74decd75791b24f2fd504ddb943</cites><orcidid>0000-0003-0202-1377</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fqua.26683$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fqua.26683$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>315,781,785,1418,27928,27929,39262,45578,45579</link.rule.ids></links><search><creatorcontrib>Ren, Yuehong</creatorcontrib><creatorcontrib>Han, Qingzhen</creatorcontrib><creatorcontrib>Su, Qiaozhi</creatorcontrib><creatorcontrib>Yang, Jie</creatorcontrib><creatorcontrib>Zhao, Yuehong</creatorcontrib><creatorcontrib>Wen, Hao</creatorcontrib><creatorcontrib>Jiang, Zhaotan</creatorcontrib><title>Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface</title><title>International journal of quantum chemistry</title><addtitle>INT J QUANTUM CHEM</addtitle><description>Aiming at improving the visible‐light photocatalytic activities of TiO2(101) surface we make an in‐depth study on the TiO2(101) doped with 4d transition metal (TM) atoms. It is shown that the 4d TM dopings can not only produce new impurity energy bands in the band gap but also result in the semiconductor–metal phase transition. Consequently, the visible‐light absorption is strongly strengthened due to the dopings of Y, Zr, Nb, Mo, and Ag, while it is only weakly improved for Tc, Ru, Rh, Pd, and Cd dopings. The improvement in visible‐light absorption can be attributed to the intraband or interband transition of electrons. Moreover, the photocatalytic activities are explored, and we find Y and Ag dopings can effectively enhance the photocatalytic activity of TiO2(101) surface. Thus the mechanism of improving photocatalytic activity of TiO2(101) has been clearly addressed, which is beneficial to further experimental and theoretical researches on TiO2 photocatalysts.
A comparative investigation on the photocatalytic activities of TiO2(101) doped by all 4d transition metals is carried out based on the density functional theory. The visible‐light absorption coefficient can be enhanced to different extent by doping 4d transition metals, which may be caused by the intraband or interband transition of electrons.</description><subject>4d transition metal doping</subject><subject>Anatase</subject><subject>anatase TiO2 surface</subject><subject>Catalytic activity</subject><subject>Chemistry</subject><subject>Chemistry, Physical</subject><subject>effective mass</subject><subject>Electromagnetic absorption</subject><subject>Energy bands</subject><subject>Mathematics</subject><subject>Mathematics, Interdisciplinary Applications</subject><subject>Molybdenum</subject><subject>Palladium</subject><subject>Phase transitions</subject><subject>Photocatalysis</subject><subject>photocatalyst modification</subject><subject>Physical chemistry</subject><subject>Physical Sciences</subject><subject>Physics</subject><subject>Physics, Atomic, Molecular & Chemical</subject><subject>Quantum physics</subject><subject>Quantum Science & Technology</subject><subject>Science & Technology</subject><subject>Surface chemistry</subject><subject>Titanium dioxide</subject><subject>Transition metals</subject><subject>visible‐light response</subject><subject>Zirconium</subject><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><sourceid>HGBXW</sourceid><recordid>eNqNkVtLAzEQhYMoWKsP_oOAL4psm-tm97GUeoFCEVrwLaTZxKa0m-0mq_Tfm17w2acZ5nxnBuYAcI_RACNEhrtODUieF_QC9DAqRcZy_HkJeklDmchRcQ1uQlgjhHKaix4wE2uNjgF6C1kFY6vq4KLzNdyaqDYBVr5x9RdMg7gysFn56LVKyj46DZWO7jvh5uhXdRKCgXM3I_ARI_wEQ9dapc0tuLJpmbk71z5YvEzm47dsOnt9H4-mWUMIpVmumVAVz21BBCVUlEXJqOYMC8a5JYjTVLRgldGV4KLES8IssRVHrKqWie2Dh9PepvW7zoQo175r63RSEs4JxpwWOFHFifoxS2-DdqbWRjat26p2Lw-vYRRTxlKH8NhFdfjH2Hd1TNbn_1sTPTzTbmP2fxhG8pCVTFnJY1byYzE6NvQXDDCE6Q</recordid><startdate>20210815</startdate><enddate>20210815</enddate><creator>Ren, Yuehong</creator><creator>Han, Qingzhen</creator><creator>Su, Qiaozhi</creator><creator>Yang, Jie</creator><creator>Zhao, Yuehong</creator><creator>Wen, Hao</creator><creator>Jiang, Zhaotan</creator><general>John Wiley & Sons, Inc</general><general>Wiley</general><general>Wiley Subscription Services, Inc</general><scope>BLEPL</scope><scope>DTL</scope><scope>HGBXW</scope><orcidid>https://orcid.org/0000-0003-0202-1377</orcidid></search><sort><creationdate>20210815</creationdate><title>Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface</title><author>Ren, Yuehong ; Han, Qingzhen ; Su, Qiaozhi ; Yang, Jie ; Zhao, Yuehong ; Wen, Hao ; Jiang, Zhaotan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p2233-6c47ad56f827323798943c5417455f205355fc74decd75791b24f2fd504ddb943</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>4d transition metal doping</topic><topic>Anatase</topic><topic>anatase TiO2 surface</topic><topic>Catalytic activity</topic><topic>Chemistry</topic><topic>Chemistry, Physical</topic><topic>effective mass</topic><topic>Electromagnetic absorption</topic><topic>Energy bands</topic><topic>Mathematics</topic><topic>Mathematics, Interdisciplinary Applications</topic><topic>Molybdenum</topic><topic>Palladium</topic><topic>Phase transitions</topic><topic>Photocatalysis</topic><topic>photocatalyst modification</topic><topic>Physical chemistry</topic><topic>Physical Sciences</topic><topic>Physics</topic><topic>Physics, Atomic, Molecular & Chemical</topic><topic>Quantum physics</topic><topic>Quantum Science & Technology</topic><topic>Science & Technology</topic><topic>Surface chemistry</topic><topic>Titanium dioxide</topic><topic>Transition metals</topic><topic>visible‐light response</topic><topic>Zirconium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ren, Yuehong</creatorcontrib><creatorcontrib>Han, Qingzhen</creatorcontrib><creatorcontrib>Su, Qiaozhi</creatorcontrib><creatorcontrib>Yang, Jie</creatorcontrib><creatorcontrib>Zhao, Yuehong</creatorcontrib><creatorcontrib>Wen, Hao</creatorcontrib><creatorcontrib>Jiang, Zhaotan</creatorcontrib><collection>Web of Science Core Collection</collection><collection>Science Citation Index Expanded</collection><collection>Web of Science - Science Citation Index Expanded - 2021</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ren, Yuehong</au><au>Han, Qingzhen</au><au>Su, Qiaozhi</au><au>Yang, Jie</au><au>Zhao, Yuehong</au><au>Wen, Hao</au><au>Jiang, Zhaotan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface</atitle><jtitle>International journal of quantum chemistry</jtitle><stitle>INT J QUANTUM CHEM</stitle><date>2021-08-15</date><risdate>2021</risdate><volume>121</volume><issue>16</issue><epage>n/a</epage><artnum>26683</artnum><issn>0020-7608</issn><eissn>1097-461X</eissn><abstract>Aiming at improving the visible‐light photocatalytic activities of TiO2(101) surface we make an in‐depth study on the TiO2(101) doped with 4d transition metal (TM) atoms. It is shown that the 4d TM dopings can not only produce new impurity energy bands in the band gap but also result in the semiconductor–metal phase transition. Consequently, the visible‐light absorption is strongly strengthened due to the dopings of Y, Zr, Nb, Mo, and Ag, while it is only weakly improved for Tc, Ru, Rh, Pd, and Cd dopings. The improvement in visible‐light absorption can be attributed to the intraband or interband transition of electrons. Moreover, the photocatalytic activities are explored, and we find Y and Ag dopings can effectively enhance the photocatalytic activity of TiO2(101) surface. Thus the mechanism of improving photocatalytic activity of TiO2(101) has been clearly addressed, which is beneficial to further experimental and theoretical researches on TiO2 photocatalysts.
A comparative investigation on the photocatalytic activities of TiO2(101) doped by all 4d transition metals is carried out based on the density functional theory. The visible‐light absorption coefficient can be enhanced to different extent by doping 4d transition metals, which may be caused by the intraband or interband transition of electrons.</abstract><cop>Hoboken, USA</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/qua.26683</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0003-0202-1377</orcidid></addata></record> |
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| subjects | 4d transition metal doping Anatase anatase TiO2 surface Catalytic activity Chemistry Chemistry, Physical effective mass Electromagnetic absorption Energy bands Mathematics Mathematics, Interdisciplinary Applications Molybdenum Palladium Phase transitions Photocatalysis photocatalyst modification Physical chemistry Physical Sciences Physics Physics, Atomic, Molecular & Chemical Quantum physics Quantum Science & Technology Science & Technology Surface chemistry Titanium dioxide Transition metals visible‐light response Zirconium |
| title | Effects of 4d transition metals doping on the photocatalytic activities of anatase TiO2 (101) surface |
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