DFT exploration of adsorptive performances of borophene to small sulfur-containing gases
Density functional theory (DFT) calculations were applied to study the ability of B 36 to adsorb H 2 S, SO 2 , SO 3 , CH 3 SH, (CH 3 ) 2 S, and C 4 H 4 S gases. Several exchange–correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial resul...
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| Veröffentlicht in: | Journal of molecular modeling 2022-06, Vol.28 (6), p.146-146, Article 146 |
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| creator | Arabieh, Masoud Azar, Yavar T. Sepehrian, Hamid Fasihi, Javad |
| description | Density functional theory (DFT) calculations were applied to study the ability of B
36
to adsorb H
2
S, SO
2
, SO
3
, CH
3
SH, (CH
3
)
2
S, and C
4
H
4
S gases. Several exchange–correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial results showed that boundary boron atoms are the most appropriate interaction sites. The adsorption energies, electron density, electron localized function, and differential charge density plots confirmed the formation of chemical covalent bonds only between SO
x
and B
36
. The results of thermochemistry analysis revealed the exothermic nature of the adsorption of sulfur-containing gases on B
36
; the highest values of ∆H
298
were found for SO
3
/B
36
and SO
2
/B
36
systems. The electronic absorption spectra and DOS of B
36
did not exhibit significant variations after gases adsorption, while the modeled CD spectra showed a remarkable change in the case of the SO
x
/B
36
system. Accordingly, B
36
is not suggested for detecting the studied gases. The effect of imposing mono vacancy defect and external electric field to the adsorption of titled gases on the sorbent showed, while the former did not affect the adsorption energies significantly the later improved the adsorption of gas molecules on the B
36
system. The results of the current study could provide deeper molecular insight on the removal of SO
x
gases by B
36
system.
Graphical abstract |
| doi_str_mv | 10.1007/s00894-022-05145-4 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2664793566</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2664793566</sourcerecordid><originalsourceid>FETCH-LOGICAL-c338t-248d016fd6e96e64e78735fcca5893e15818ef9f21c9d2fc0a598ed08e9a533a3</originalsourceid><addsrcrecordid>eNqFkUtv1TAQRi0Eolelf4BFFYkNG9PxM_YS9QGVKrEpEjvLdcaXVIkd7AS1_55cbgtSF-1qFnPmG80cQt4z-MQA2pMKYKykwDkFxaSi8hXZgJWGKuDiNdkwzYByK-GAHNV6CwCMK604f0sOhFJKagsb8uPs4rrBu2nIxc99Tk2Oje9qLtPc_8ZmwhJzGX0KWHetm1zy9BMTNnNu6uiHoanLEJdCQ06z71Ofts3WV6zvyJvoh4pHD_WQfL84vz79Sq--fbk8_XxFgxBmplyaDpiOnUarUUtsTStUDMErYwUyZZjBaCNnwXY8BvDKGuzAoPVKCC8Oycd97lTyrwXr7Ma-BhwGnzAv1QmmBLMtU_pFlGstWyuU3qEfnqC3eSlpPWRHCWnU-sKV4nsqlFxrweim0o--3DsGbmfJ7S251ZL7a8nJdej4IXq5GbH7N_LoZAXEHqhrK22x_N_9TOwfHNKcSQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2663485355</pqid></control><display><type>article</type><title>DFT exploration of adsorptive performances of borophene to small sulfur-containing gases</title><source>SpringerLink Journals</source><creator>Arabieh, Masoud ; Azar, Yavar T. ; Sepehrian, Hamid ; Fasihi, Javad</creator><creatorcontrib>Arabieh, Masoud ; Azar, Yavar T. ; Sepehrian, Hamid ; Fasihi, Javad</creatorcontrib><description>Density functional theory (DFT) calculations were applied to study the ability of B
36
to adsorb H
2
S, SO
2
, SO
3
, CH
3
SH, (CH
3
)
2
S, and C
4
H
4
S gases. Several exchange–correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial results showed that boundary boron atoms are the most appropriate interaction sites. The adsorption energies, electron density, electron localized function, and differential charge density plots confirmed the formation of chemical covalent bonds only between SO
x
and B
36
. The results of thermochemistry analysis revealed the exothermic nature of the adsorption of sulfur-containing gases on B
36
; the highest values of ∆H
298
were found for SO
3
/B
36
and SO
2
/B
36
systems. The electronic absorption spectra and DOS of B
36
did not exhibit significant variations after gases adsorption, while the modeled CD spectra showed a remarkable change in the case of the SO
x
/B
36
system. Accordingly, B
36
is not suggested for detecting the studied gases. The effect of imposing mono vacancy defect and external electric field to the adsorption of titled gases on the sorbent showed, while the former did not affect the adsorption energies significantly the later improved the adsorption of gas molecules on the B
36
system. The results of the current study could provide deeper molecular insight on the removal of SO
x
gases by B
36
system.
Graphical abstract</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-022-05145-4</identifier><identifier>PMID: 35554690</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>absorption ; Absorption spectra ; Adsorption ; Adsorptivity ; boron ; Borophene ; Characterization and Evaluation of Materials ; Charge density ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Covalent bonds ; Density functional theory ; Density of states ; Dimethyl sulfide ; electric field ; Electric fields ; Electron density ; heat production ; Hydrogen sulfide ; Molecular Medicine ; Original Paper ; Sorbents ; Sulfur ; Sulfur trioxide ; Theoretical and Computational Chemistry ; Thermochemistry</subject><ispartof>Journal of molecular modeling, 2022-06, Vol.28 (6), p.146-146, Article 146</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022</rights><rights>2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.</rights><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c338t-248d016fd6e96e64e78735fcca5893e15818ef9f21c9d2fc0a598ed08e9a533a3</citedby><cites>FETCH-LOGICAL-c338t-248d016fd6e96e64e78735fcca5893e15818ef9f21c9d2fc0a598ed08e9a533a3</cites><orcidid>0000-0001-7268-5211</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-022-05145-4$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-022-05145-4$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35554690$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Arabieh, Masoud</creatorcontrib><creatorcontrib>Azar, Yavar T.</creatorcontrib><creatorcontrib>Sepehrian, Hamid</creatorcontrib><creatorcontrib>Fasihi, Javad</creatorcontrib><title>DFT exploration of adsorptive performances of borophene to small sulfur-containing gases</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Density functional theory (DFT) calculations were applied to study the ability of B
36
to adsorb H
2
S, SO
2
, SO
3
, CH
3
SH, (CH
3
)
2
S, and C
4
H
4
S gases. Several exchange–correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial results showed that boundary boron atoms are the most appropriate interaction sites. The adsorption energies, electron density, electron localized function, and differential charge density plots confirmed the formation of chemical covalent bonds only between SO
x
and B
36
. The results of thermochemistry analysis revealed the exothermic nature of the adsorption of sulfur-containing gases on B
36
; the highest values of ∆H
298
were found for SO
3
/B
36
and SO
2
/B
36
systems. The electronic absorption spectra and DOS of B
36
did not exhibit significant variations after gases adsorption, while the modeled CD spectra showed a remarkable change in the case of the SO
x
/B
36
system. Accordingly, B
36
is not suggested for detecting the studied gases. The effect of imposing mono vacancy defect and external electric field to the adsorption of titled gases on the sorbent showed, while the former did not affect the adsorption energies significantly the later improved the adsorption of gas molecules on the B
36
system. The results of the current study could provide deeper molecular insight on the removal of SO
x
gases by B
36
system.
Graphical abstract</description><subject>absorption</subject><subject>Absorption spectra</subject><subject>Adsorption</subject><subject>Adsorptivity</subject><subject>boron</subject><subject>Borophene</subject><subject>Characterization and Evaluation of Materials</subject><subject>Charge density</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Covalent bonds</subject><subject>Density functional theory</subject><subject>Density of states</subject><subject>Dimethyl sulfide</subject><subject>electric field</subject><subject>Electric fields</subject><subject>Electron density</subject><subject>heat production</subject><subject>Hydrogen sulfide</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Sorbents</subject><subject>Sulfur</subject><subject>Sulfur trioxide</subject><subject>Theoretical and Computational Chemistry</subject><subject>Thermochemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNqFkUtv1TAQRi0Eolelf4BFFYkNG9PxM_YS9QGVKrEpEjvLdcaXVIkd7AS1_55cbgtSF-1qFnPmG80cQt4z-MQA2pMKYKykwDkFxaSi8hXZgJWGKuDiNdkwzYByK-GAHNV6CwCMK604f0sOhFJKagsb8uPs4rrBu2nIxc99Tk2Oje9qLtPc_8ZmwhJzGX0KWHetm1zy9BMTNnNu6uiHoanLEJdCQ06z71Ofts3WV6zvyJvoh4pHD_WQfL84vz79Sq--fbk8_XxFgxBmplyaDpiOnUarUUtsTStUDMErYwUyZZjBaCNnwXY8BvDKGuzAoPVKCC8Oycd97lTyrwXr7Ma-BhwGnzAv1QmmBLMtU_pFlGstWyuU3qEfnqC3eSlpPWRHCWnU-sKV4nsqlFxrweim0o--3DsGbmfJ7S251ZL7a8nJdej4IXq5GbH7N_LoZAXEHqhrK22x_N_9TOwfHNKcSQ</recordid><startdate>20220601</startdate><enddate>20220601</enddate><creator>Arabieh, Masoud</creator><creator>Azar, Yavar T.</creator><creator>Sepehrian, Hamid</creator><creator>Fasihi, Javad</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7S9</scope><scope>L.6</scope><orcidid>https://orcid.org/0000-0001-7268-5211</orcidid></search><sort><creationdate>20220601</creationdate><title>DFT exploration of adsorptive performances of borophene to small sulfur-containing gases</title><author>Arabieh, Masoud ; Azar, Yavar T. ; Sepehrian, Hamid ; Fasihi, Javad</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c338t-248d016fd6e96e64e78735fcca5893e15818ef9f21c9d2fc0a598ed08e9a533a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>absorption</topic><topic>Absorption spectra</topic><topic>Adsorption</topic><topic>Adsorptivity</topic><topic>boron</topic><topic>Borophene</topic><topic>Characterization and Evaluation of Materials</topic><topic>Charge density</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Covalent bonds</topic><topic>Density functional theory</topic><topic>Density of states</topic><topic>Dimethyl sulfide</topic><topic>electric field</topic><topic>Electric fields</topic><topic>Electron density</topic><topic>heat production</topic><topic>Hydrogen sulfide</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Sorbents</topic><topic>Sulfur</topic><topic>Sulfur trioxide</topic><topic>Theoretical and Computational Chemistry</topic><topic>Thermochemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Arabieh, Masoud</creatorcontrib><creatorcontrib>Azar, Yavar T.</creatorcontrib><creatorcontrib>Sepehrian, Hamid</creatorcontrib><creatorcontrib>Fasihi, Javad</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>AGRICOLA</collection><collection>AGRICOLA - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Arabieh, Masoud</au><au>Azar, Yavar T.</au><au>Sepehrian, Hamid</au><au>Fasihi, Javad</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT exploration of adsorptive performances of borophene to small sulfur-containing gases</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2022-06-01</date><risdate>2022</risdate><volume>28</volume><issue>6</issue><spage>146</spage><epage>146</epage><pages>146-146</pages><artnum>146</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Density functional theory (DFT) calculations were applied to study the ability of B
36
to adsorb H
2
S, SO
2
, SO
3
, CH
3
SH, (CH
3
)
2
S, and C
4
H
4
S gases. Several exchange–correlation including B97D, PBE, B3LYP, M062X, and WB97XD were utilized to evaluate adsorption energies. The initial results showed that boundary boron atoms are the most appropriate interaction sites. The adsorption energies, electron density, electron localized function, and differential charge density plots confirmed the formation of chemical covalent bonds only between SO
x
and B
36
. The results of thermochemistry analysis revealed the exothermic nature of the adsorption of sulfur-containing gases on B
36
; the highest values of ∆H
298
were found for SO
3
/B
36
and SO
2
/B
36
systems. The electronic absorption spectra and DOS of B
36
did not exhibit significant variations after gases adsorption, while the modeled CD spectra showed a remarkable change in the case of the SO
x
/B
36
system. Accordingly, B
36
is not suggested for detecting the studied gases. The effect of imposing mono vacancy defect and external electric field to the adsorption of titled gases on the sorbent showed, while the former did not affect the adsorption energies significantly the later improved the adsorption of gas molecules on the B
36
system. The results of the current study could provide deeper molecular insight on the removal of SO
x
gases by B
36
system.
Graphical abstract</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>35554690</pmid><doi>10.1007/s00894-022-05145-4</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0001-7268-5211</orcidid></addata></record> |
| fulltext | fulltext |
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| ispartof | Journal of molecular modeling, 2022-06, Vol.28 (6), p.146-146, Article 146 |
| issn | 1610-2940 0948-5023 |
| language | eng |
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| source | SpringerLink Journals |
| subjects | absorption Absorption spectra Adsorption Adsorptivity boron Borophene Characterization and Evaluation of Materials Charge density Chemical bonds Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Covalent bonds Density functional theory Density of states Dimethyl sulfide electric field Electric fields Electron density heat production Hydrogen sulfide Molecular Medicine Original Paper Sorbents Sulfur Sulfur trioxide Theoretical and Computational Chemistry Thermochemistry |
| title | DFT exploration of adsorptive performances of borophene to small sulfur-containing gases |
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