Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups
Grand Canonical Monte Carlo (GCMC) simulation was used to determine the isotherms and isosteric heats of argon and the strongly polar molecule, sulphur dioxide (SO 2 ), adsorbed at 78 and 273 K on a graphitized thermal carbon black (GTCB) surface with functional groups. The functional group, was mod...
Gespeichert in:
| Veröffentlicht in: | Adsorption : journal of the International Adsorption Society 2017, Vol.23 (1), p.57-62 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 62 |
|---|---|
| container_issue | 1 |
| container_start_page | 57 |
| container_title | Adsorption : journal of the International Adsorption Society |
| container_volume | 23 |
| creator | Nickmand, Z. Do, D. D. Nicholson, D. Aghamiri, S. F. |
| description | Grand Canonical Monte Carlo (GCMC) simulation was used to determine the isotherms and isosteric heats of argon and the strongly polar molecule, sulphur dioxide (SO
2
), adsorbed at 78 and 273 K on a graphitized thermal carbon black (GTCB) surface with functional groups. The functional group, was modelled as oxygen atoms bonded to a C-atom in the graphene surface, since these have been shown to be retained after thermal treatment of GTCB. The simulated adsorption isotherms and isosteric heats of argon and SO
2
were compared with the experimental data. It is shown that, while functional groups do not affect the adsorption of argon, adsorption of SO
2
is very sensitive to their concentration, especially at low loadings, where the adsorption is dominated by the electrostatic interaction between SO
2
and the functional group. This is confirmed by analysis of the various contributions to the isosteric heat: (1) fluid-functional group interactions, (2) fluid-basal plane interactions, and (3) fluid–fluid interactions. Finally, we investigated the orientation of SO
2
in the first and second layers depends on loading as well as on the distance of the molecule from the surface. |
| doi_str_mv | 10.1007/s10450-016-9818-5 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_1880800987</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1880800987</sourcerecordid><originalsourceid>FETCH-LOGICAL-c353t-7b2bfcf6a42f10bc3f120e5327ced0be1288b62a452c8896546e6bb3de16c1853</originalsourceid><addsrcrecordid>eNp1kD1PwzAURS0EEqXwA9gsMRtsJ_4IW1XxJVXqQBmYLNux25Q2DnYywK_HURhYmJ70dM_VeweAa4JvCcbiLhFcMoww4aiSRCJ2AmaECYqkYOIUzHBFK8Q4FufgIqU9xrjiopiB90WdQuz6JrQweLiIULc1fF1TmBfbqLtd0zffroZWR5NX5qDtxz3c7Bxsjl2IvW6tG0k_tHZs0YeMhaFLl-DM60NyV79zDt4eHzbLZ7RaP70sFytkC1b0SBhqvPVcl9QTbGzhCcWOFVRYV2PjCJXScKpLRq2UFWcld9yYonaEWyJZMQc3U28Xw-fgUq_2YYj5jqSIlFjmT6XIKTKlbAwpRedVF5ujjl-KYDUaVJNBlQ2q0aAam-nEpJxtty7-af4X-gHhwnMd</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1880800987</pqid></control><display><type>article</type><title>Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups</title><source>SpringerLink Journals</source><creator>Nickmand, Z. ; Do, D. D. ; Nicholson, D. ; Aghamiri, S. F.</creator><creatorcontrib>Nickmand, Z. ; Do, D. D. ; Nicholson, D. ; Aghamiri, S. F.</creatorcontrib><description>Grand Canonical Monte Carlo (GCMC) simulation was used to determine the isotherms and isosteric heats of argon and the strongly polar molecule, sulphur dioxide (SO
2
), adsorbed at 78 and 273 K on a graphitized thermal carbon black (GTCB) surface with functional groups. The functional group, was modelled as oxygen atoms bonded to a C-atom in the graphene surface, since these have been shown to be retained after thermal treatment of GTCB. The simulated adsorption isotherms and isosteric heats of argon and SO
2
were compared with the experimental data. It is shown that, while functional groups do not affect the adsorption of argon, adsorption of SO
2
is very sensitive to their concentration, especially at low loadings, where the adsorption is dominated by the electrostatic interaction between SO
2
and the functional group. This is confirmed by analysis of the various contributions to the isosteric heat: (1) fluid-functional group interactions, (2) fluid-basal plane interactions, and (3) fluid–fluid interactions. Finally, we investigated the orientation of SO
2
in the first and second layers depends on loading as well as on the distance of the molecule from the surface.</description><identifier>ISSN: 0929-5607</identifier><identifier>EISSN: 1572-8757</identifier><identifier>DOI: 10.1007/s10450-016-9818-5</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Adsorption ; Argon ; Basal plane ; Bonding strength ; Carbon ; Carbon black ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Engineering Thermodynamics ; Functional groups ; Graphene ; Graphitization ; Heat and Mass Transfer ; Heat treatment ; Industrial Chemistry/Chemical Engineering ; Isotherms ; Oxygen atoms ; Sulfur dioxide ; Surfaces and Interfaces ; Thin Films</subject><ispartof>Adsorption : journal of the International Adsorption Society, 2017, Vol.23 (1), p.57-62</ispartof><rights>Springer Science+Business Media New York 2016</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c353t-7b2bfcf6a42f10bc3f120e5327ced0be1288b62a452c8896546e6bb3de16c1853</citedby><cites>FETCH-LOGICAL-c353t-7b2bfcf6a42f10bc3f120e5327ced0be1288b62a452c8896546e6bb3de16c1853</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/s10450-016-9818-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10450-016-9818-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>Nickmand, Z.</creatorcontrib><creatorcontrib>Do, D. D.</creatorcontrib><creatorcontrib>Nicholson, D.</creatorcontrib><creatorcontrib>Aghamiri, S. F.</creatorcontrib><title>Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups</title><title>Adsorption : journal of the International Adsorption Society</title><addtitle>Adsorption</addtitle><description>Grand Canonical Monte Carlo (GCMC) simulation was used to determine the isotherms and isosteric heats of argon and the strongly polar molecule, sulphur dioxide (SO
2
), adsorbed at 78 and 273 K on a graphitized thermal carbon black (GTCB) surface with functional groups. The functional group, was modelled as oxygen atoms bonded to a C-atom in the graphene surface, since these have been shown to be retained after thermal treatment of GTCB. The simulated adsorption isotherms and isosteric heats of argon and SO
2
were compared with the experimental data. It is shown that, while functional groups do not affect the adsorption of argon, adsorption of SO
2
is very sensitive to their concentration, especially at low loadings, where the adsorption is dominated by the electrostatic interaction between SO
2
and the functional group. This is confirmed by analysis of the various contributions to the isosteric heat: (1) fluid-functional group interactions, (2) fluid-basal plane interactions, and (3) fluid–fluid interactions. Finally, we investigated the orientation of SO
2
in the first and second layers depends on loading as well as on the distance of the molecule from the surface.</description><subject>Adsorption</subject><subject>Argon</subject><subject>Basal plane</subject><subject>Bonding strength</subject><subject>Carbon</subject><subject>Carbon black</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Engineering Thermodynamics</subject><subject>Functional groups</subject><subject>Graphene</subject><subject>Graphitization</subject><subject>Heat and Mass Transfer</subject><subject>Heat treatment</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Isotherms</subject><subject>Oxygen atoms</subject><subject>Sulfur dioxide</subject><subject>Surfaces and Interfaces</subject><subject>Thin Films</subject><issn>0929-5607</issn><issn>1572-8757</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kD1PwzAURS0EEqXwA9gsMRtsJ_4IW1XxJVXqQBmYLNux25Q2DnYywK_HURhYmJ70dM_VeweAa4JvCcbiLhFcMoww4aiSRCJ2AmaECYqkYOIUzHBFK8Q4FufgIqU9xrjiopiB90WdQuz6JrQweLiIULc1fF1TmBfbqLtd0zffroZWR5NX5qDtxz3c7Bxsjl2IvW6tG0k_tHZs0YeMhaFLl-DM60NyV79zDt4eHzbLZ7RaP70sFytkC1b0SBhqvPVcl9QTbGzhCcWOFVRYV2PjCJXScKpLRq2UFWcld9yYonaEWyJZMQc3U28Xw-fgUq_2YYj5jqSIlFjmT6XIKTKlbAwpRedVF5ujjl-KYDUaVJNBlQ2q0aAam-nEpJxtty7-af4X-gHhwnMd</recordid><startdate>2017</startdate><enddate>2017</enddate><creator>Nickmand, Z.</creator><creator>Do, D. D.</creator><creator>Nicholson, D.</creator><creator>Aghamiri, S. F.</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2017</creationdate><title>Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups</title><author>Nickmand, Z. ; Do, D. D. ; Nicholson, D. ; Aghamiri, S. F.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c353t-7b2bfcf6a42f10bc3f120e5327ced0be1288b62a452c8896546e6bb3de16c1853</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Adsorption</topic><topic>Argon</topic><topic>Basal plane</topic><topic>Bonding strength</topic><topic>Carbon</topic><topic>Carbon black</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Engineering Thermodynamics</topic><topic>Functional groups</topic><topic>Graphene</topic><topic>Graphitization</topic><topic>Heat and Mass Transfer</topic><topic>Heat treatment</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Isotherms</topic><topic>Oxygen atoms</topic><topic>Sulfur dioxide</topic><topic>Surfaces and Interfaces</topic><topic>Thin Films</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nickmand, Z.</creatorcontrib><creatorcontrib>Do, D. D.</creatorcontrib><creatorcontrib>Nicholson, D.</creatorcontrib><creatorcontrib>Aghamiri, S. F.</creatorcontrib><collection>CrossRef</collection><jtitle>Adsorption : journal of the International Adsorption Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nickmand, Z.</au><au>Do, D. D.</au><au>Nicholson, D.</au><au>Aghamiri, S. F.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups</atitle><jtitle>Adsorption : journal of the International Adsorption Society</jtitle><stitle>Adsorption</stitle><date>2017</date><risdate>2017</risdate><volume>23</volume><issue>1</issue><spage>57</spage><epage>62</epage><pages>57-62</pages><issn>0929-5607</issn><eissn>1572-8757</eissn><abstract>Grand Canonical Monte Carlo (GCMC) simulation was used to determine the isotherms and isosteric heats of argon and the strongly polar molecule, sulphur dioxide (SO
2
), adsorbed at 78 and 273 K on a graphitized thermal carbon black (GTCB) surface with functional groups. The functional group, was modelled as oxygen atoms bonded to a C-atom in the graphene surface, since these have been shown to be retained after thermal treatment of GTCB. The simulated adsorption isotherms and isosteric heats of argon and SO
2
were compared with the experimental data. It is shown that, while functional groups do not affect the adsorption of argon, adsorption of SO
2
is very sensitive to their concentration, especially at low loadings, where the adsorption is dominated by the electrostatic interaction between SO
2
and the functional group. This is confirmed by analysis of the various contributions to the isosteric heat: (1) fluid-functional group interactions, (2) fluid-basal plane interactions, and (3) fluid–fluid interactions. Finally, we investigated the orientation of SO
2
in the first and second layers depends on loading as well as on the distance of the molecule from the surface.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10450-016-9818-5</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0929-5607 |
| ispartof | Adsorption : journal of the International Adsorption Society, 2017, Vol.23 (1), p.57-62 |
| issn | 0929-5607 1572-8757 |
| language | eng |
| recordid | cdi_proquest_journals_1880800987 |
| source | SpringerLink Journals |
| subjects | Adsorption Argon Basal plane Bonding strength Carbon Carbon black Chemical bonds Chemistry Chemistry and Materials Science Engineering Thermodynamics Functional groups Graphene Graphitization Heat and Mass Transfer Heat treatment Industrial Chemistry/Chemical Engineering Isotherms Oxygen atoms Sulfur dioxide Surfaces and Interfaces Thin Films |
| title | Adsorption of Ar and SO2 on graphitized carbon black: The importance of functional groups |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-25T15%3A49%3A31IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Adsorption%20of%20Ar%20and%20SO2%20on%20graphitized%20carbon%20black:%20The%20importance%20of%20functional%20groups&rft.jtitle=Adsorption%20:%20journal%20of%20the%20International%20Adsorption%20Society&rft.au=Nickmand,%20Z.&rft.date=2017&rft.volume=23&rft.issue=1&rft.spage=57&rft.epage=62&rft.pages=57-62&rft.issn=0929-5607&rft.eissn=1572-8757&rft_id=info:doi/10.1007/s10450-016-9818-5&rft_dat=%3Cproquest_cross%3E1880800987%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=1880800987&rft_id=info:pmid/&rfr_iscdi=true |