A DFT+U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile(110) TiO2
The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt 4 /TiO 2 -R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configura...
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| Veröffentlicht in: | Chemical research in Chinese universities 2017-06, Vol.33 (3), p.406-414 |
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| creator | Lü, Cunqin Liu, Jianhong Jin, Chun Guo, Yong Wang, Guichang |
| description | The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt
4
/TiO
2
-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt
4
/TiO
2
-R(110), the most possible decomposition path is CH
3
NH
2
→CH
2
NH
2
+H→CH
2
NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface. |
| doi_str_mv | 10.1007/s40242-017-6489-z |
| format | Article |
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4
/TiO
2
-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt
4
/TiO
2
-R(110), the most possible decomposition path is CH
3
NH
2
→CH
2
NH
2
+H→CH
2
NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.</description><identifier>ISSN: 1005-9040</identifier><identifier>EISSN: 2210-3171</identifier><identifier>DOI: 10.1007/s40242-017-6489-z</identifier><language>eng</language><publisher>Changchun: Jilin University and The Editorial Department of Chemical Research in Chinese Universities</publisher><subject>Adsorption ; Analytical Chemistry ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Clusters ; Decomposition ; Decomposition reactions ; Density functional theory ; Inorganic Chemistry ; Mathematical analysis ; Organic Chemistry ; Physical Chemistry ; Reaction mechanisms ; Rutile ; Titanium dioxide</subject><ispartof>Chemical research in Chinese universities, 2017-06, Vol.33 (3), p.406-414</ispartof><rights>Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c231z-f7597b1ac21fbea3eb8eed42d07e9e226ecd00e79feabc294adcdd4059fe5bdf3</citedby><cites>FETCH-LOGICAL-c231z-f7597b1ac21fbea3eb8eed42d07e9e226ecd00e79feabc294adcdd4059fe5bdf3</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/s40242-017-6489-z$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s40242-017-6489-z$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>Lü, Cunqin</creatorcontrib><creatorcontrib>Liu, Jianhong</creatorcontrib><creatorcontrib>Jin, Chun</creatorcontrib><creatorcontrib>Guo, Yong</creatorcontrib><creatorcontrib>Wang, Guichang</creatorcontrib><title>A DFT+U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile(110) TiO2</title><title>Chemical research in Chinese universities</title><addtitle>Chem. Res. Chin. Univ</addtitle><description>The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt
4
/TiO
2
-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt
4
/TiO
2
-R(110), the most possible decomposition path is CH
3
NH
2
→CH
2
NH
2
+H→CH
2
NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.</description><subject>Adsorption</subject><subject>Analytical Chemistry</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Clusters</subject><subject>Decomposition</subject><subject>Decomposition reactions</subject><subject>Density functional theory</subject><subject>Inorganic Chemistry</subject><subject>Mathematical analysis</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Reaction mechanisms</subject><subject>Rutile</subject><subject>Titanium dioxide</subject><issn>1005-9040</issn><issn>2210-3171</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kE9r3DAQxUVJoJtNPkBugl5aipORLNvRcdk2fyCQHDZnIUvjrYLXdiV5if3pq832kEtgYGDmvTfMj5BLBlcMoLoOArjgGbAqK8WNzOYvZME5gyxnFTshiyQqMgkCvpKzEF4BclmWYkHmFf11u_n5Ql23xxDdVkfXdzTVDuOfqdU71yG1aPrd0Af3vjQ66naa0dJ6os9RUNOOIaKnYRyG3se0OES8TVvskrVBE90eqR-ja_E7Y_CDbtwTPyenjW4DXvzvS_Jy-3uzvs8en-4e1qvHzPCczVlTFbKqmTacNTXqHOsbRCu4hQolcl6isQBYyQZ1bbgU2hprBRRpUNS2yZfk2zF38P3fMT2pXvvRd-mkYhJ4KYuqZEnFjirj-xA8Nmrwbqf9pBioA2J1RKwSYnVArObk4UdPSNpui_5D8qemf9Fkgb8</recordid><startdate>20170601</startdate><enddate>20170601</enddate><creator>Lü, Cunqin</creator><creator>Liu, Jianhong</creator><creator>Jin, Chun</creator><creator>Guo, Yong</creator><creator>Wang, Guichang</creator><general>Jilin University and The Editorial Department of Chemical Research in Chinese Universities</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20170601</creationdate><title>A DFT+U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile(110) TiO2</title><author>Lü, Cunqin ; Liu, Jianhong ; Jin, Chun ; Guo, Yong ; Wang, Guichang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c231z-f7597b1ac21fbea3eb8eed42d07e9e226ecd00e79feabc294adcdd4059fe5bdf3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Adsorption</topic><topic>Analytical Chemistry</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>Clusters</topic><topic>Decomposition</topic><topic>Decomposition reactions</topic><topic>Density functional theory</topic><topic>Inorganic Chemistry</topic><topic>Mathematical analysis</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Reaction mechanisms</topic><topic>Rutile</topic><topic>Titanium dioxide</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lü, Cunqin</creatorcontrib><creatorcontrib>Liu, Jianhong</creatorcontrib><creatorcontrib>Jin, Chun</creatorcontrib><creatorcontrib>Guo, Yong</creatorcontrib><creatorcontrib>Wang, Guichang</creatorcontrib><collection>CrossRef</collection><jtitle>Chemical research in Chinese universities</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lü, Cunqin</au><au>Liu, Jianhong</au><au>Jin, Chun</au><au>Guo, Yong</au><au>Wang, Guichang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A DFT+U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile(110) TiO2</atitle><jtitle>Chemical research in Chinese universities</jtitle><stitle>Chem. Res. Chin. Univ</stitle><date>2017-06-01</date><risdate>2017</risdate><volume>33</volume><issue>3</issue><spage>406</spage><epage>414</epage><pages>406-414</pages><issn>1005-9040</issn><eissn>2210-3171</eissn><abstract>The adsorption and decomposition mechanisms of methylamine catalyzed by Pt4 cluster supported on rutile(110) titania[namely, Pt
4
/TiO
2
-R(110)] were investigated via density functional theory slab calculations with Hubbard corrections(DFT+U). The adsorption energies under the most stable configuration of the possible species and the energy barriers of the possible elementary reactions involved in methylamine decomposition were obtained. Through systematic calculations for the reaction mechanism of methylamine decomposition on the Pt
4
/TiO
2
-R(110), the most possible decomposition path is CH
3
NH
2
→CH
2
NH
2
+H→CH
2
NH+2H→CHNH+3H→HCN+4H→ CN+5H, which is similar to that of methylamine dissociation catalyzed by Pt(100) surface.</abstract><cop>Changchun</cop><pub>Jilin University and The Editorial Department of Chemical Research in Chinese Universities</pub><doi>10.1007/s40242-017-6489-z</doi><tpages>9</tpages></addata></record> |
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| ispartof | Chemical research in Chinese universities, 2017-06, Vol.33 (3), p.406-414 |
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| language | eng |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Adsorption Analytical Chemistry Chemistry Chemistry and Materials Science Chemistry/Food Science Clusters Decomposition Decomposition reactions Density functional theory Inorganic Chemistry Mathematical analysis Organic Chemistry Physical Chemistry Reaction mechanisms Rutile Titanium dioxide |
| title | A DFT+U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile(110) TiO2 |
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