Quantum chemical study of H2 adsorption on Pd21 cluster
Modeling of the interaction of an H 2 molecule with the surface of the Pd 21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hyd...
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| Veröffentlicht in: | Russian chemical bulletin 2017-03, Vol.66 (3), p.395-400 |
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| container_title | Russian chemical bulletin |
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| creator | Shamsiev, R. S. Danilov, F. O. |
| description | Modeling of the interaction of an H
2
molecule with the surface of the Pd
21
cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol
–1
). The complex with
C
2v
symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable. |
| doi_str_mv | 10.1007/s11172-017-1746-3 |
| format | Article |
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2
molecule with the surface of the Pd
21
cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol
–1
). The complex with
C
2v
symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.</description><identifier>ISSN: 1066-5285</identifier><identifier>EISSN: 1573-9171</identifier><identifier>DOI: 10.1007/s11172-017-1746-3</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Adsorption ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Clusters ; Full Articles ; Hydrogen atoms ; Inorganic Chemistry ; Organic Chemistry ; Quantum chemistry ; Surface chemistry</subject><ispartof>Russian chemical bulletin, 2017-03, Vol.66 (3), p.395-400</ispartof><rights>Springer Science+Business Media, LLC 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2313-4a30e8a9b9d0300f35cf1634845d12110729368c2b22fc28f8ade65693f4049d3</citedby><cites>FETCH-LOGICAL-c2313-4a30e8a9b9d0300f35cf1634845d12110729368c2b22fc28f8ade65693f4049d3</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/s11172-017-1746-3$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s11172-017-1746-3$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids></links><search><creatorcontrib>Shamsiev, R. S.</creatorcontrib><creatorcontrib>Danilov, F. O.</creatorcontrib><title>Quantum chemical study of H2 adsorption on Pd21 cluster</title><title>Russian chemical bulletin</title><addtitle>Russ Chem Bull</addtitle><description>Modeling of the interaction of an H
2
molecule with the surface of the Pd
21
cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol
–1
). The complex with
C
2v
symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.</description><subject>Adsorption</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Clusters</subject><subject>Full Articles</subject><subject>Hydrogen atoms</subject><subject>Inorganic Chemistry</subject><subject>Organic Chemistry</subject><subject>Quantum chemistry</subject><subject>Surface chemistry</subject><issn>1066-5285</issn><issn>1573-9171</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kE1LAzEQhoMoWKs_wNuC5-hMPjbJUYpaoaCCnkOaD93S7tZk99B_75b14EUYmDk87zvwEHKNcIsA6q4gomIUUFFUoqb8hMxQKk4NKjwdb6hrKpmW5-SilA0AMK31jKi3wbX9sKv8V9w13m2r0g_hUHWpWrLKhdLlfd90bTXOa2BY-e1Q-pgvyVly2xKvfvecfDw-vC-WdPXy9Ly4X1HPOHIqHIeonVmbABwgcekT1lxoIQMyRFDM8Fp7tmYseaaTdiHWsjY8CRAm8Dm5mXr3ufseYuntphtyO760aLjgIKXBkcKJ8rkrJcdk97nZuXywCPbox05-7OjHHv1YPmbYlCkj237G_Kf539APdctk5g</recordid><startdate>20170301</startdate><enddate>20170301</enddate><creator>Shamsiev, R. S.</creator><creator>Danilov, F. O.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20170301</creationdate><title>Quantum chemical study of H2 adsorption on Pd21 cluster</title><author>Shamsiev, R. S. ; Danilov, F. O.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2313-4a30e8a9b9d0300f35cf1634845d12110729368c2b22fc28f8ade65693f4049d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Adsorption</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>Clusters</topic><topic>Full Articles</topic><topic>Hydrogen atoms</topic><topic>Inorganic Chemistry</topic><topic>Organic Chemistry</topic><topic>Quantum chemistry</topic><topic>Surface chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shamsiev, R. S.</creatorcontrib><creatorcontrib>Danilov, F. O.</creatorcontrib><collection>CrossRef</collection><jtitle>Russian chemical bulletin</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shamsiev, R. S.</au><au>Danilov, F. O.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum chemical study of H2 adsorption on Pd21 cluster</atitle><jtitle>Russian chemical bulletin</jtitle><stitle>Russ Chem Bull</stitle><date>2017-03-01</date><risdate>2017</risdate><volume>66</volume><issue>3</issue><spage>395</spage><epage>400</epage><pages>395-400</pages><issn>1066-5285</issn><eissn>1573-9171</eissn><abstract>Modeling of the interaction of an H
2
molecule with the surface of the Pd
21
cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of adsorption, its parameters, and migration of hydrogen atoms. The H atoms can migrate over the cluster surface with low barriers (1.6 kcal mol
–1
). The complex with
C
2v
symmetry, wherein the H atoms occupy adjacent fcc sites, is the most energetically stable.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11172-017-1746-3</doi><tpages>6</tpages></addata></record> |
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| subjects | Adsorption Chemistry Chemistry and Materials Science Chemistry/Food Science Clusters Full Articles Hydrogen atoms Inorganic Chemistry Organic Chemistry Quantum chemistry Surface chemistry |
| title | Quantum chemical study of H2 adsorption on Pd21 cluster |
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