The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces
Single-atom catalysts (SACs) in heterogeneous catalysts have attracted increasing attention and the adsorption and nucleation of single atom on the surface are closely related to the performance of the catalyst. The present work employed density functional theory calculations to examine the adsorpti...
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| Veröffentlicht in: | Journal of molecular modeling 2023-02, Vol.29 (2), p.41-41, Article 41 |
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| creator | Hu, Song Wang, Peijie Gao, Rui Bi, Fenglei Shi, Xue-Rong |
| description | Single-atom catalysts (SACs) in heterogeneous catalysts have attracted increasing attention and the adsorption and nucleation of single atom on the surface are closely related to the performance of the catalyst. The present work employed density functional theory calculations to examine the adsorption of single Au atom and nucleation on γ-Al
2
O
3
surfaces at the atomic level. The effect of surface hydroxyls group on the adsorption and nucleation of single Au atom on γ-Al
2
O
3
surfaces is explored. It was found that the spillover reactions of surface hydroxyls H atoms with the deposited Au
−
are not available on the hydroxylated surface. The interaction of Au to the clean surface is the stronger than to the hydroxylated surface. The even–odd alternations of Au
x
and weak binding of single Au atoms to γ-Al
2
O
3
leads to large even-numbered Au cluster on the surface. Density of states and electron density difference analysis show that the electronic structure of Au/γ-Al
2
O
3
is quite different from the reported Cu and Pd on Al
2
O
3
. |
| doi_str_mv | 10.1007/s00894-023-05447-1 |
| format | Article |
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2
O
3
surfaces at the atomic level. The effect of surface hydroxyls group on the adsorption and nucleation of single Au atom on γ-Al
2
O
3
surfaces is explored. It was found that the spillover reactions of surface hydroxyls H atoms with the deposited Au
−
are not available on the hydroxylated surface. The interaction of Au to the clean surface is the stronger than to the hydroxylated surface. The even–odd alternations of Au
x
and weak binding of single Au atoms to γ-Al
2
O
3
leads to large even-numbered Au cluster on the surface. Density of states and electron density difference analysis show that the electronic structure of Au/γ-Al
2
O
3
is quite different from the reported Cu and Pd on Al
2
O
3
.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-023-05447-1</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Adsorption ; Alternations ; Aluminum oxide ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Density functional theory ; Electron density ; Electronic structure ; Molecular Medicine ; Nucleation ; Original Paper ; Single atom catalysts ; Surface chemistry ; Theoretical and Computational Chemistry ; Transitional aluminas</subject><ispartof>Journal of molecular modeling, 2023-02, Vol.29 (2), p.41-41, Article 41</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c352t-c7fb0adf7a9194716e10dd8144cf8952cb935675ed5ede2c9bbd5a483032201a3</citedby><cites>FETCH-LOGICAL-c352t-c7fb0adf7a9194716e10dd8144cf8952cb935675ed5ede2c9bbd5a483032201a3</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/s00894-023-05447-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-023-05447-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Hu, Song</creatorcontrib><creatorcontrib>Wang, Peijie</creatorcontrib><creatorcontrib>Gao, Rui</creatorcontrib><creatorcontrib>Bi, Fenglei</creatorcontrib><creatorcontrib>Shi, Xue-Rong</creatorcontrib><title>The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>Single-atom catalysts (SACs) in heterogeneous catalysts have attracted increasing attention and the adsorption and nucleation of single atom on the surface are closely related to the performance of the catalyst. The present work employed density functional theory calculations to examine the adsorption of single Au atom and nucleation on γ-Al
2
O
3
surfaces at the atomic level. The effect of surface hydroxyls group on the adsorption and nucleation of single Au atom on γ-Al
2
O
3
surfaces is explored. It was found that the spillover reactions of surface hydroxyls H atoms with the deposited Au
−
are not available on the hydroxylated surface. The interaction of Au to the clean surface is the stronger than to the hydroxylated surface. The even–odd alternations of Au
x
and weak binding of single Au atoms to γ-Al
2
O
3
leads to large even-numbered Au cluster on the surface. Density of states and electron density difference analysis show that the electronic structure of Au/γ-Al
2
O
3
is quite different from the reported Cu and Pd on Al
2
O
3
.</description><subject>Adsorption</subject><subject>Alternations</subject><subject>Aluminum oxide</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Density functional theory</subject><subject>Electron density</subject><subject>Electronic structure</subject><subject>Molecular Medicine</subject><subject>Nucleation</subject><subject>Original Paper</subject><subject>Single atom catalysts</subject><subject>Surface chemistry</subject><subject>Theoretical and Computational Chemistry</subject><subject>Transitional aluminas</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kMtKxDAUhoMoOIzzAq4CbtxET25NsxzGKwizGdchTdOxQycdk3bhc_kePpPRCoIL4cCBw_f_HD6EzilcUQB1nQBKLQgwTkAKoQg9QjPQoiQy347RjBYUCNMCTtEipR0AUCYLydgM3WxePLZ16uNhaPuA-wanNmw7j5cjtkO_xzbUOIyu83YCAv54J8uOrTlOY2ys8-kMnTS2S37xs-fo-e52s3ogT-v7x9XyiTgu2UCcaiqwdaOsplooWngKdV1SIVxTaslcpbkslPR1Hs-crqpaWlFy4IwBtXyOLqfeQ-xfR58Gs2-T811ng-_HZJgqCsEZVzyjF3_QXT_GkL-bqJJmdZliE-Vin1L0jTnEdm_jm6Fgvtyaya3JHs23W0NziE-hlOGw9fG3-p_UJ0V6emY</recordid><startdate>20230201</startdate><enddate>20230201</enddate><creator>Hu, Song</creator><creator>Wang, Peijie</creator><creator>Gao, Rui</creator><creator>Bi, Fenglei</creator><creator>Shi, Xue-Rong</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20230201</creationdate><title>The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces</title><author>Hu, Song ; Wang, Peijie ; Gao, Rui ; Bi, Fenglei ; Shi, Xue-Rong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c352t-c7fb0adf7a9194716e10dd8144cf8952cb935675ed5ede2c9bbd5a483032201a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Adsorption</topic><topic>Alternations</topic><topic>Aluminum oxide</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Density functional theory</topic><topic>Electron density</topic><topic>Electronic structure</topic><topic>Molecular Medicine</topic><topic>Nucleation</topic><topic>Original Paper</topic><topic>Single atom catalysts</topic><topic>Surface chemistry</topic><topic>Theoretical and Computational Chemistry</topic><topic>Transitional aluminas</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hu, Song</creatorcontrib><creatorcontrib>Wang, Peijie</creatorcontrib><creatorcontrib>Gao, Rui</creatorcontrib><creatorcontrib>Bi, Fenglei</creatorcontrib><creatorcontrib>Shi, Xue-Rong</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hu, Song</au><au>Wang, Peijie</au><au>Gao, Rui</au><au>Bi, Fenglei</au><au>Shi, Xue-Rong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2023-02-01</date><risdate>2023</risdate><volume>29</volume><issue>2</issue><spage>41</spage><epage>41</epage><pages>41-41</pages><artnum>41</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Single-atom catalysts (SACs) in heterogeneous catalysts have attracted increasing attention and the adsorption and nucleation of single atom on the surface are closely related to the performance of the catalyst. The present work employed density functional theory calculations to examine the adsorption of single Au atom and nucleation on γ-Al
2
O
3
surfaces at the atomic level. The effect of surface hydroxyls group on the adsorption and nucleation of single Au atom on γ-Al
2
O
3
surfaces is explored. It was found that the spillover reactions of surface hydroxyls H atoms with the deposited Au
−
are not available on the hydroxylated surface. The interaction of Au to the clean surface is the stronger than to the hydroxylated surface. The even–odd alternations of Au
x
and weak binding of single Au atoms to γ-Al
2
O
3
leads to large even-numbered Au cluster on the surface. Density of states and electron density difference analysis show that the electronic structure of Au/γ-Al
2
O
3
is quite different from the reported Cu and Pd on Al
2
O
3
.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-023-05447-1</doi><tpages>1</tpages></addata></record> |
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| subjects | Adsorption Alternations Aluminum oxide Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Density functional theory Electron density Electronic structure Molecular Medicine Nucleation Original Paper Single atom catalysts Surface chemistry Theoretical and Computational Chemistry Transitional aluminas |
| title | The adsorption of single Au atom and nucleation on γ-Al2O3 surfaces |
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