Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes
In this paper, the adsorption of CO on Fe x Cu y ( x + y = 3) clusters was studied by BPW91 method, and all conceivable geometries and electronic states of carbonyl complexes were explored. The results show that bimetallic clusters tend to have higher stepwise CO adsorption energy than correspond...
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| Veröffentlicht in: | Theoretical chemistry accounts 2022-11, Vol.141 (11), Article 76 |
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| creator | Zhang, Jianhui Leng, Yanli Liu, Jing Wang, HuanJiang Mu, Hongmei |
| description | In this paper, the adsorption of CO on Fe
x
Cu
y
(
x
+
y
= 3) clusters was studied by BPW91 method, and all conceivable geometries and electronic states of carbonyl complexes were explored. The results show that bimetallic clusters tend to have higher stepwise CO adsorption energy than corresponding pure clusters, and the adsorption capacity of FeCu
2
with CO is substantially larger than that of other carbonyl complexes. The CO bond length and CO stretching indicated that the CO bond is significantly weakened in Fe
3
(CO)
6
. In addition, the frontier molecular orbital theory was used to analyze the effect of the second element in the ligand reactions, which also confirmed that the reactions of CO with bimetallic clusters are easier than that of pure cluster systems. Finally, the energy gaps of HOMO and LUMO were used to explore the reactive activity of carbonyl complexes, and it was found that the Fe
2
Cu(CO)
1
has lower energy gap than that of other carbonyl complexes. This suggests that it may be possible to tune bimetallic cluster to get higher activity carbonyl complexes in the reactions. |
| doi_str_mv | 10.1007/s00214-022-02918-1 |
| format | Article |
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x
Cu
y
(
x
+
y
= 3) clusters was studied by BPW91 method, and all conceivable geometries and electronic states of carbonyl complexes were explored. The results show that bimetallic clusters tend to have higher stepwise CO adsorption energy than corresponding pure clusters, and the adsorption capacity of FeCu
2
with CO is substantially larger than that of other carbonyl complexes. The CO bond length and CO stretching indicated that the CO bond is significantly weakened in Fe
3
(CO)
6
. In addition, the frontier molecular orbital theory was used to analyze the effect of the second element in the ligand reactions, which also confirmed that the reactions of CO with bimetallic clusters are easier than that of pure cluster systems. Finally, the energy gaps of HOMO and LUMO were used to explore the reactive activity of carbonyl complexes, and it was found that the Fe
2
Cu(CO)
1
has lower energy gap than that of other carbonyl complexes. This suggests that it may be possible to tune bimetallic cluster to get higher activity carbonyl complexes in the reactions.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-022-02918-1</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Adsorption ; Atomic/Molecular Structure and Spectra ; Bimetals ; Carbon monoxide ; Carbonyls ; Chemistry ; Chemistry and Materials Science ; Clusters ; Electron states ; Energy gap ; Inorganic Chemistry ; Molecular orbitals ; Organic Chemistry ; Physical Chemistry ; Theoretical and Computational Chemistry</subject><ispartof>Theoretical chemistry accounts, 2022-11, Vol.141 (11), Article 76</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022. 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><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c314t-422c54eda5b25ed36e730e41f399901a36e742750074f04cf2746aad03594c213</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/s00214-022-02918-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00214-022-02918-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,781,785,27929,27930,41493,42562,51324</link.rule.ids></links><search><creatorcontrib>Zhang, Jianhui</creatorcontrib><creatorcontrib>Leng, Yanli</creatorcontrib><creatorcontrib>Liu, Jing</creatorcontrib><creatorcontrib>Wang, HuanJiang</creatorcontrib><creatorcontrib>Mu, Hongmei</creatorcontrib><title>Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>In this paper, the adsorption of CO on Fe
x
Cu
y
(
x
+
y
= 3) clusters was studied by BPW91 method, and all conceivable geometries and electronic states of carbonyl complexes were explored. The results show that bimetallic clusters tend to have higher stepwise CO adsorption energy than corresponding pure clusters, and the adsorption capacity of FeCu
2
with CO is substantially larger than that of other carbonyl complexes. The CO bond length and CO stretching indicated that the CO bond is significantly weakened in Fe
3
(CO)
6
. In addition, the frontier molecular orbital theory was used to analyze the effect of the second element in the ligand reactions, which also confirmed that the reactions of CO with bimetallic clusters are easier than that of pure cluster systems. Finally, the energy gaps of HOMO and LUMO were used to explore the reactive activity of carbonyl complexes, and it was found that the Fe
2
Cu(CO)
1
has lower energy gap than that of other carbonyl complexes. This suggests that it may be possible to tune bimetallic cluster to get higher activity carbonyl complexes in the reactions.</description><subject>Adsorption</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Bimetals</subject><subject>Carbon monoxide</subject><subject>Carbonyls</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Clusters</subject><subject>Electron states</subject><subject>Energy gap</subject><subject>Inorganic Chemistry</subject><subject>Molecular orbitals</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Theoretical and Computational Chemistry</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kM9Kw0AQxhdRsFZfwNOCF0Wi-y9Nc_AgwapQ6KWCt2W7mdiUNBt3N9Lgxauv6ZO4bQrehPmYYfjmG_ghdE7JDSUkuXWEMCoiwlhQSscRPUADKjiLGOPicD-Px_T1GJ04tyLBz-JkgD7nSzAWfKlVhZ1v8w6bAmczrHJnbONLU-NQE9hkbYcvNz9f39dBXdBdEL_CumqdB-uwqnNsQWlffgDetdLv0vwSSou1sgtTdxXWZt1UsAF3io4KVTk42_chepk8zLOnaDp7fM7up5HmVPhIMKZjAbmKFyyGnI8g4QQELXiapoSq7UKwJA4cREGELlgiRkrlhMep0IzyIbrocxtr3ltwXq5Ma-vwUrKE02QkKGHBxXqXtsY5C4VsbLlWtpOUyC1k2UOWgZzcQZbbaN4fuWCu38D-Rf9z9QudJYJw</recordid><startdate>20221101</startdate><enddate>20221101</enddate><creator>Zhang, Jianhui</creator><creator>Leng, Yanli</creator><creator>Liu, Jing</creator><creator>Wang, HuanJiang</creator><creator>Mu, Hongmei</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20221101</creationdate><title>Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes</title><author>Zhang, Jianhui ; Leng, Yanli ; Liu, Jing ; Wang, HuanJiang ; Mu, Hongmei</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c314t-422c54eda5b25ed36e730e41f399901a36e742750074f04cf2746aad03594c213</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Adsorption</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Bimetals</topic><topic>Carbon monoxide</topic><topic>Carbonyls</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Clusters</topic><topic>Electron states</topic><topic>Energy gap</topic><topic>Inorganic Chemistry</topic><topic>Molecular orbitals</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhang, Jianhui</creatorcontrib><creatorcontrib>Leng, Yanli</creatorcontrib><creatorcontrib>Liu, Jing</creatorcontrib><creatorcontrib>Wang, HuanJiang</creatorcontrib><creatorcontrib>Mu, Hongmei</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhang, Jianhui</au><au>Leng, Yanli</au><au>Liu, Jing</au><au>Wang, HuanJiang</au><au>Mu, Hongmei</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2022-11-01</date><risdate>2022</risdate><volume>141</volume><issue>11</issue><artnum>76</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>In this paper, the adsorption of CO on Fe
x
Cu
y
(
x
+
y
= 3) clusters was studied by BPW91 method, and all conceivable geometries and electronic states of carbonyl complexes were explored. The results show that bimetallic clusters tend to have higher stepwise CO adsorption energy than corresponding pure clusters, and the adsorption capacity of FeCu
2
with CO is substantially larger than that of other carbonyl complexes. The CO bond length and CO stretching indicated that the CO bond is significantly weakened in Fe
3
(CO)
6
. In addition, the frontier molecular orbital theory was used to analyze the effect of the second element in the ligand reactions, which also confirmed that the reactions of CO with bimetallic clusters are easier than that of pure cluster systems. Finally, the energy gaps of HOMO and LUMO were used to explore the reactive activity of carbonyl complexes, and it was found that the Fe
2
Cu(CO)
1
has lower energy gap than that of other carbonyl complexes. This suggests that it may be possible to tune bimetallic cluster to get higher activity carbonyl complexes in the reactions.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-022-02918-1</doi><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| source | SpringerNature Journals |
| subjects | Adsorption Atomic/Molecular Structure and Spectra Bimetals Carbon monoxide Carbonyls Chemistry Chemistry and Materials Science Clusters Electron states Energy gap Inorganic Chemistry Molecular orbitals Organic Chemistry Physical Chemistry Theoretical and Computational Chemistry |
| title | Theoretical study of CO adsorption on FexCuy (x + y = 3) clusters and reactive activity of their carbonyl complexes |
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