Adsorption thermodynamics of sulfur- and nitrogen-containing molecules on NiMoS : a DFT study
Detailed adsorption thermodynamic data of organosulfur and organonitrogen molecules on NiMoS hydrotreating catalyst active sites were studied by density-functional theory (DFT) calculations. Initially, the adsorption of the molecules on the NiMoS edge surface is studied, and the most stable configur...
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| Veröffentlicht in: | Catalysis letters 2006-07, Vol.109 (3-4), p.133-138 |
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| creator | MINGYONG SUN NELSON, Alan E ADJAYE, John |
| description | Detailed adsorption thermodynamic data of organosulfur and organonitrogen molecules on NiMoS hydrotreating catalyst active sites were studied by density-functional theory (DFT) calculations. Initially, the adsorption of the molecules on the NiMoS edge surface is studied, and the most stable configuration for each molecule is identified. The changes in electronic energy and zero point vibrational energy upon the adsorption of different molecules on the NiMoS surface are calculated. The contribution of adsorbed molecules, as well as gas phase molecules, to changes in entropy and Cp values are obtained by calculating vibrational frequencies of adsorbed and free molecules. With these data, the changes in enthalpy, entropy, and free energy due to the adsorption on the NiMoS edge surface at different temperatures are determined. These data can be used to estimate the relative surface coverage of each type of species at different reaction conditions. |
| doi_str_mv | 10.1007/s10562-006-0069-z |
| format | Article |
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Initially, the adsorption of the molecules on the NiMoS edge surface is studied, and the most stable configuration for each molecule is identified. The changes in electronic energy and zero point vibrational energy upon the adsorption of different molecules on the NiMoS surface are calculated. The contribution of adsorbed molecules, as well as gas phase molecules, to changes in entropy and Cp values are obtained by calculating vibrational frequencies of adsorbed and free molecules. With these data, the changes in enthalpy, entropy, and free energy due to the adsorption on the NiMoS edge surface at different temperatures are determined. These data can be used to estimate the relative surface coverage of each type of species at different reaction conditions.</description><identifier>ISSN: 1011-372X</identifier><identifier>EISSN: 1572-879X</identifier><identifier>DOI: 10.1007/s10562-006-0069-z</identifier><language>eng</language><publisher>Dordrecht: Springer</publisher><subject>Adsorption ; Catalysis ; Chemistry ; Density functional theory ; Enthalpy ; Entropy ; Exact sciences and technology ; Free energy ; General and physical chemistry ; Mathematical analysis ; Phase transitions ; Surface chemistry ; Surface physical chemistry ; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry ; Vapor phases</subject><ispartof>Catalysis letters, 2006-07, Vol.109 (3-4), p.133-138</ispartof><rights>2006 INIST-CNRS</rights><rights>Catalysis Letters is a copyright of Springer, (2006). 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These data can be used to estimate the relative surface coverage of each type of species at different reaction conditions.</description><subject>Adsorption</subject><subject>Catalysis</subject><subject>Chemistry</subject><subject>Density functional theory</subject><subject>Enthalpy</subject><subject>Entropy</subject><subject>Exact sciences and technology</subject><subject>Free energy</subject><subject>General and physical chemistry</subject><subject>Mathematical analysis</subject><subject>Phase transitions</subject><subject>Surface chemistry</subject><subject>Surface physical chemistry</subject><subject>Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry</subject><subject>Vapor phases</subject><issn>1011-372X</issn><issn>1572-879X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNpFkM1KAzEUhYMoWKsP4C4gLqP5mUkm7kq1KlRdWKEbCWmSqSnTpCYzi_bpndKCXA73Lr5zLhwArgm-IxiL-0xwySnCmO8l0e4EDEgpKKqEnJ_2NyYEMUHn5-Ai5xXGWAoiB-B7ZHNMm9bHANsfl9bRboNee5NhrGHumrpLCOpgYfBtiksXkImh1T74sITr2DjTNa6HA3z3b_ETPkANHyczmNvObi_BWa2b7K6Oewi-Jk-z8Quafjy_jkdTZBhmLVrIQpAFof0w6qQojePO6oIzTjUTxDhBq6IuLNOSEEaErRjlpbRc4kXNNRuCm0PuJsXfzuVWrWKXQv9SUVpWUlDOeU-RA2VSzDm5Wm2SX-u0VQSrfYvq0KLqG9xLql3vuT0m62x0UycdjM__RiE5YQVjf8wYcYw</recordid><startdate>20060701</startdate><enddate>20060701</enddate><creator>MINGYONG SUN</creator><creator>NELSON, Alan E</creator><creator>ADJAYE, John</creator><general>Springer</general><general>Springer Nature B.V</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope></search><sort><creationdate>20060701</creationdate><title>Adsorption thermodynamics of sulfur- and nitrogen-containing molecules on NiMoS : a DFT study</title><author>MINGYONG SUN ; NELSON, Alan E ; ADJAYE, John</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c303t-b9471b1212132e975ce6eda46362a371ce7284f4d3a911317d832659d690bf6a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><topic>Adsorption</topic><topic>Catalysis</topic><topic>Chemistry</topic><topic>Density functional theory</topic><topic>Enthalpy</topic><topic>Entropy</topic><topic>Exact sciences and technology</topic><topic>Free energy</topic><topic>General and physical chemistry</topic><topic>Mathematical analysis</topic><topic>Phase transitions</topic><topic>Surface chemistry</topic><topic>Surface physical chemistry</topic><topic>Theory of reactions, general kinetics. 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Nomenclature, chemical documentation, computer chemistry</topic><topic>Vapor phases</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>MINGYONG SUN</creatorcontrib><creatorcontrib>NELSON, Alan E</creatorcontrib><creatorcontrib>ADJAYE, John</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</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>Catalysis letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>MINGYONG SUN</au><au>NELSON, Alan E</au><au>ADJAYE, John</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption thermodynamics of sulfur- and nitrogen-containing molecules on NiMoS : a DFT study</atitle><jtitle>Catalysis letters</jtitle><date>2006-07-01</date><risdate>2006</risdate><volume>109</volume><issue>3-4</issue><spage>133</spage><epage>138</epage><pages>133-138</pages><issn>1011-372X</issn><eissn>1572-879X</eissn><abstract>Detailed adsorption thermodynamic data of organosulfur and organonitrogen molecules on NiMoS hydrotreating catalyst active sites were studied by density-functional theory (DFT) calculations. Initially, the adsorption of the molecules on the NiMoS edge surface is studied, and the most stable configuration for each molecule is identified. The changes in electronic energy and zero point vibrational energy upon the adsorption of different molecules on the NiMoS surface are calculated. The contribution of adsorbed molecules, as well as gas phase molecules, to changes in entropy and Cp values are obtained by calculating vibrational frequencies of adsorbed and free molecules. With these data, the changes in enthalpy, entropy, and free energy due to the adsorption on the NiMoS edge surface at different temperatures are determined. These data can be used to estimate the relative surface coverage of each type of species at different reaction conditions.</abstract><cop>Dordrecht</cop><pub>Springer</pub><doi>10.1007/s10562-006-0069-z</doi><tpages>6</tpages></addata></record> |
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| subjects | Adsorption Catalysis Chemistry Density functional theory Enthalpy Entropy Exact sciences and technology Free energy General and physical chemistry Mathematical analysis Phase transitions Surface chemistry Surface physical chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry Vapor phases |
| title | Adsorption thermodynamics of sulfur- and nitrogen-containing molecules on NiMoS : a DFT study |
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