Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study
Oxygen vacancy (O v ) as well as O v migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native O v in SA-Pt/rutile TiO 2 (110) surface, as well as their synergetic effect o...
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| Veröffentlicht in: | Nano research 2022, Vol.15 (1), p.669-676 |
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| creator | Wang, Xiaoyang Zhang, Liang Bu, Yuxiang Sun, Wenming |
| description | Oxygen vacancy (O
v
) as well as O
v
migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native O
v
in SA-Pt/rutile TiO
2
(110) surface, as well as their synergetic effect on water dissociation are investigated by density functional theory (DFT) calculations. We show that importing Pt atom as Pt-ads, Pt
2c
, Pt
5c
and Pt
6c
modes could decelerate the O
v
migration effectively, especially in Pt
6c
mode. Under oxygen-rich conditions, Pt
6c
substitution could make oxygen O
v
formation easier, but migration harder. On Pt
6c
/Ti
1−
y
O
2−
x
1
(110) surface, as a bimetal center, Pt
4c
-Ti
5c
concave could not make water dissociation process easier; however, the O
2c
closed to Pt become a good proton acceptor to make water dissociation on Ti
5c
-O
2c
more convenient with the aid of topmost Ti
5c
. |
| doi_str_mv | 10.1007/s12274-021-3542-5 |
| format | Article |
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v
) as well as O
v
migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native O
v
in SA-Pt/rutile TiO
2
(110) surface, as well as their synergetic effect on water dissociation are investigated by density functional theory (DFT) calculations. We show that importing Pt atom as Pt-ads, Pt
2c
, Pt
5c
and Pt
6c
modes could decelerate the O
v
migration effectively, especially in Pt
6c
mode. Under oxygen-rich conditions, Pt
6c
substitution could make oxygen O
v
formation easier, but migration harder. On Pt
6c
/Ti
1−
y
O
2−
x
1
(110) surface, as a bimetal center, Pt
4c
-Ti
5c
concave could not make water dissociation process easier; however, the O
2c
closed to Pt become a good proton acceptor to make water dissociation on Ti
5c
-O
2c
more convenient with the aid of topmost Ti
5c
.</description><identifier>ISSN: 1998-0124</identifier><identifier>EISSN: 1998-0000</identifier><identifier>DOI: 10.1007/s12274-021-3542-5</identifier><language>eng</language><publisher>Beijing: Tsinghua University Press</publisher><subject>Atomic/Molecular Structure and Spectra ; Bimetals ; Biomedicine ; Biotechnology ; Catalysts ; Chemistry and Materials Science ; Condensed Matter Physics ; Deceleration ; Density functional theory ; Evolution ; Materials Science ; Metal oxides ; Nanotechnology ; Optimization ; Oxygen ; Research Article ; Rutile ; Titanium dioxide ; Vacancies</subject><ispartof>Nano research, 2022, Vol.15 (1), p.669-676</ispartof><rights>Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021</rights><rights>Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-3f34ad6ce0bbced98496ad4a0b3b30c26088f4c0bc35654f295370b86306c0003</citedby><cites>FETCH-LOGICAL-c316t-3f34ad6ce0bbced98496ad4a0b3b30c26088f4c0bc35654f295370b86306c0003</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s12274-021-3542-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s12274-021-3542-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,782,786,27931,27932,41495,42564,51326</link.rule.ids></links><search><creatorcontrib>Wang, Xiaoyang</creatorcontrib><creatorcontrib>Zhang, Liang</creatorcontrib><creatorcontrib>Bu, Yuxiang</creatorcontrib><creatorcontrib>Sun, Wenming</creatorcontrib><title>Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study</title><title>Nano research</title><addtitle>Nano Res</addtitle><description>Oxygen vacancy (O
v
) as well as O
v
migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native O
v
in SA-Pt/rutile TiO
2
(110) surface, as well as their synergetic effect on water dissociation are investigated by density functional theory (DFT) calculations. We show that importing Pt atom as Pt-ads, Pt
2c
, Pt
5c
and Pt
6c
modes could decelerate the O
v
migration effectively, especially in Pt
6c
mode. Under oxygen-rich conditions, Pt
6c
substitution could make oxygen O
v
formation easier, but migration harder. On Pt
6c
/Ti
1−
y
O
2−
x
1
(110) surface, as a bimetal center, Pt
4c
-Ti
5c
concave could not make water dissociation process easier; however, the O
2c
closed to Pt become a good proton acceptor to make water dissociation on Ti
5c
-O
2c
more convenient with the aid of topmost Ti
5c
.</description><subject>Atomic/Molecular Structure and Spectra</subject><subject>Bimetals</subject><subject>Biomedicine</subject><subject>Biotechnology</subject><subject>Catalysts</subject><subject>Chemistry and Materials Science</subject><subject>Condensed Matter Physics</subject><subject>Deceleration</subject><subject>Density functional theory</subject><subject>Evolution</subject><subject>Materials Science</subject><subject>Metal oxides</subject><subject>Nanotechnology</subject><subject>Optimization</subject><subject>Oxygen</subject><subject>Research Article</subject><subject>Rutile</subject><subject>Titanium dioxide</subject><subject>Vacancies</subject><issn>1998-0124</issn><issn>1998-0000</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp1kMtOwzAQRS0EEqXwAewssYFFYPyIG7OrEI9KlcqirC3HcUqq1im2U8jf4yogVsxmRppz72guQpcEbgnA5C4QSic8A0oylnOa5UdoRKQsMkh1_DsTyk_RWQhrAEEJL0Yozly0frfRPS5t_LTW4cbtdWj2FofGrTYW69hu8WvE2lXY6XjYtF_9KpF7bbQzfVJg38UmsctmQa8JgRscOl9rY-_xFMd323obG6M3OMSu6s_RSa03wV789DF6e3pcPrxk88Xz7GE6zwwjImasZlxXwlgoS2MrWXApdMU1lKxkYKiAoqi5gdKwXOS8pjJnEygLwUCY9DYbo6vBd-fbj86GqNZt5106qWgueSGJkCxRZKCMb0PwtlY732y17xUBdQhXDeGqFK46hKvypKGDJiTWraz_c_5f9A1I_3wh</recordid><startdate>2022</startdate><enddate>2022</enddate><creator>Wang, Xiaoyang</creator><creator>Zhang, Liang</creator><creator>Bu, Yuxiang</creator><creator>Sun, Wenming</creator><general>Tsinghua University Press</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SE</scope><scope>7SR</scope><scope>7U5</scope><scope>7X7</scope><scope>7XB</scope><scope>8AO</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>H8G</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>K9.</scope><scope>KB.</scope><scope>L7M</scope><scope>LK8</scope><scope>M0S</scope><scope>M7P</scope><scope>P64</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope></search><sort><creationdate>2022</creationdate><title>Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study</title><author>Wang, Xiaoyang ; Zhang, Liang ; Bu, Yuxiang ; Sun, Wenming</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-3f34ad6ce0bbced98496ad4a0b3b30c26088f4c0bc35654f295370b86306c0003</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Atomic/Molecular Structure and Spectra</topic><topic>Bimetals</topic><topic>Biomedicine</topic><topic>Biotechnology</topic><topic>Catalysts</topic><topic>Chemistry and Materials Science</topic><topic>Condensed Matter Physics</topic><topic>Deceleration</topic><topic>Density functional theory</topic><topic>Evolution</topic><topic>Materials Science</topic><topic>Metal oxides</topic><topic>Nanotechnology</topic><topic>Optimization</topic><topic>Oxygen</topic><topic>Research Article</topic><topic>Rutile</topic><topic>Titanium dioxide</topic><topic>Vacancies</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Xiaoyang</creatorcontrib><creatorcontrib>Zhang, Liang</creatorcontrib><creatorcontrib>Bu, Yuxiang</creatorcontrib><creatorcontrib>Sun, Wenming</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>ProQuest Pharma Collection</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>Engineering Research Database</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>Copper Technical Reference Library</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Materials Science Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>ProQuest Biological Science Collection</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Biological Science Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><jtitle>Nano research</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Xiaoyang</au><au>Zhang, Liang</au><au>Bu, Yuxiang</au><au>Sun, Wenming</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study</atitle><jtitle>Nano research</jtitle><stitle>Nano Res</stitle><date>2022</date><risdate>2022</risdate><volume>15</volume><issue>1</issue><spage>669</spage><epage>676</epage><pages>669-676</pages><issn>1998-0124</issn><eissn>1998-0000</eissn><abstract>Oxygen vacancy (O
v
) as well as O
v
migration in metal oxide are of great importance in structural evolution of active center in single-atom catalysts (SACs). Here, the interplay between invasive single Pt atom and native O
v
in SA-Pt/rutile TiO
2
(110) surface, as well as their synergetic effect on water dissociation are investigated by density functional theory (DFT) calculations. We show that importing Pt atom as Pt-ads, Pt
2c
, Pt
5c
and Pt
6c
modes could decelerate the O
v
migration effectively, especially in Pt
6c
mode. Under oxygen-rich conditions, Pt
6c
substitution could make oxygen O
v
formation easier, but migration harder. On Pt
6c
/Ti
1−
y
O
2−
x
1
(110) surface, as a bimetal center, Pt
4c
-Ti
5c
concave could not make water dissociation process easier; however, the O
2c
closed to Pt become a good proton acceptor to make water dissociation on Ti
5c
-O
2c
more convenient with the aid of topmost Ti
5c
.</abstract><cop>Beijing</cop><pub>Tsinghua University Press</pub><doi>10.1007/s12274-021-3542-5</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1998-0124 |
| ispartof | Nano research, 2022, Vol.15 (1), p.669-676 |
| issn | 1998-0124 1998-0000 |
| language | eng |
| recordid | cdi_proquest_journals_2594891693 |
| source | SpringerNature Journals |
| subjects | Atomic/Molecular Structure and Spectra Bimetals Biomedicine Biotechnology Catalysts Chemistry and Materials Science Condensed Matter Physics Deceleration Density functional theory Evolution Materials Science Metal oxides Nanotechnology Optimization Oxygen Research Article Rutile Titanium dioxide Vacancies |
| title | Interplay between invasive single atom Pt and native oxygen vacancy in rutile TiO2(110) surface: A theoretical study |
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