DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages
The adsorption of SO 2 , NO 2 , and NH 3 toxic gases on Al 24 N 24 and Al 24 N 23 C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial d...
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| Veröffentlicht in: | Journal of molecular modeling 2023-05, Vol.29 (5), p.140-140, Article 140 |
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| creator | Taha, R. A. Shalabi, A. S. Assem, M. M. Soliman, K. A. |
| description | The adsorption of SO
2
, NO
2
, and NH
3
toxic gases on Al
24
N
24
and Al
24
N
23
C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al
24
N
24
nanocage increases the adsorption energies for SO
2
and NO
2
gases while decreasing the adsorption energy of NH
3
gas. The Δ
G
for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al
24
N
24
and Al
24
N
23
C nanocages are in general promising adsorbents for the removal of SO
2
, NO
2
, and NH
3
toxic gases. The Al
24
N
24
and Al
24
N
23
C nanocages are ideal electronic materials. |
| doi_str_mv | 10.1007/s00894-023-05547-y |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_pubme</sourceid><recordid>TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_10104930</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2801278989</sourcerecordid><originalsourceid>FETCH-LOGICAL-c485t-f09c4a85a6554a1c3e1bfad590bb81d1f151e109d4f40a72bb0a5cb77b3858ad3</originalsourceid><addsrcrecordid>eNqFkU1rVDEUhoModqj9A64CblwYPfmam6ykVGsLZbqwrkO-7vWWO8mY3CvMvzedKRVdKIQTOO9zXk7yIvSawnsK0H2oAEoLAowTkFJ0ZP8MrUALRWTrPUcruqZAmBZwgs5qvQcAyuRaMvYSnfAOpFZrWCH_6fIO13kJe5x7bEPNxY1pwF9v2Tu8eSg2Bby54niwNVbsWg04J7wrY53HFA-6t8XlRELeNfF8YmLDBE42ZW-HWF-hF72dajx7vE_Rt8vPdxdX5Ob2y_XF-Q3xQsmZ9KC9sEradXuPpZ5H6nobpAbnFA20p5JGCjqIXoDtmHNgpXdd57iSygZ-ij4efXeL28bgY5qLnUzbdGvL3mQ7mj-VNH43Q_5pKFAQmkNzePvoUPKPJdbZbMfq4zTZFPNSDaeyHSFB_RdlCqjutFKsoW_-Qu_zUlL7igPFOqWVbhQ7Ur7kWkvsnxanYB4iN8fITYvXHCI3-zbEj0O1wWmI5bf1P6Z-AUZLqso</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2801278989</pqid></control><display><type>article</type><title>DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages</title><source>SpringerLink Journals - AutoHoldings</source><creator>Taha, R. A. ; Shalabi, A. S. ; Assem, M. M. ; Soliman, K. A.</creator><creatorcontrib>Taha, R. A. ; Shalabi, A. S. ; Assem, M. M. ; Soliman, K. A.</creatorcontrib><description>The adsorption of SO
2
, NO
2
, and NH
3
toxic gases on Al
24
N
24
and Al
24
N
23
C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al
24
N
24
nanocage increases the adsorption energies for SO
2
and NO
2
gases while decreasing the adsorption energy of NH
3
gas. The Δ
G
for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al
24
N
24
and Al
24
N
23
C nanocages are in general promising adsorbents for the removal of SO
2
, NO
2
, and NH
3
toxic gases. The Al
24
N
24
and Al
24
N
23
C nanocages are ideal electronic materials.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-023-05547-y</identifier><identifier>PMID: 37059860</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>adsorbents ; Adsorption ; Ammonia ; Carbon ; Characterization and Evaluation of Materials ; Charge transfer ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Configurations ; Density functional theory ; Dipole moments ; Electronic materials ; energy ; Molecular Medicine ; Nitrogen dioxide ; Original Paper ; quantum mechanics ; Quantum theory ; Theoretical and Computational Chemistry ; thermodynamics ; toxicity</subject><ispartof>Journal of molecular modeling, 2023-05, Vol.29 (5), p.140-140, Article 140</ispartof><rights>The Author(s) 2023</rights><rights>The Author(s) 2023. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c485t-f09c4a85a6554a1c3e1bfad590bb81d1f151e109d4f40a72bb0a5cb77b3858ad3</citedby><cites>FETCH-LOGICAL-c485t-f09c4a85a6554a1c3e1bfad590bb81d1f151e109d4f40a72bb0a5cb77b3858ad3</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/s00894-023-05547-y$$EPDF$$P50$$Gspringer$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-023-05547-y$$EHTML$$P50$$Gspringer$$Hfree_for_read</linktohtml><link.rule.ids>230,314,776,780,881,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Taha, R. A.</creatorcontrib><creatorcontrib>Shalabi, A. S.</creatorcontrib><creatorcontrib>Assem, M. M.</creatorcontrib><creatorcontrib>Soliman, K. A.</creatorcontrib><title>DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>The adsorption of SO
2
, NO
2
, and NH
3
toxic gases on Al
24
N
24
and Al
24
N
23
C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al
24
N
24
nanocage increases the adsorption energies for SO
2
and NO
2
gases while decreasing the adsorption energy of NH
3
gas. The Δ
G
for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al
24
N
24
and Al
24
N
23
C nanocages are in general promising adsorbents for the removal of SO
2
, NO
2
, and NH
3
toxic gases. The Al
24
N
24
and Al
24
N
23
C nanocages are ideal electronic materials.</description><subject>adsorbents</subject><subject>Adsorption</subject><subject>Ammonia</subject><subject>Carbon</subject><subject>Characterization and Evaluation of Materials</subject><subject>Charge transfer</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Configurations</subject><subject>Density functional theory</subject><subject>Dipole moments</subject><subject>Electronic materials</subject><subject>energy</subject><subject>Molecular Medicine</subject><subject>Nitrogen dioxide</subject><subject>Original Paper</subject><subject>quantum mechanics</subject><subject>Quantum theory</subject><subject>Theoretical and Computational Chemistry</subject><subject>thermodynamics</subject><subject>toxicity</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><recordid>eNqFkU1rVDEUhoModqj9A64CblwYPfmam6ykVGsLZbqwrkO-7vWWO8mY3CvMvzedKRVdKIQTOO9zXk7yIvSawnsK0H2oAEoLAowTkFJ0ZP8MrUALRWTrPUcruqZAmBZwgs5qvQcAyuRaMvYSnfAOpFZrWCH_6fIO13kJe5x7bEPNxY1pwF9v2Tu8eSg2Bby54niwNVbsWg04J7wrY53HFA-6t8XlRELeNfF8YmLDBE42ZW-HWF-hF72dajx7vE_Rt8vPdxdX5Ob2y_XF-Q3xQsmZ9KC9sEradXuPpZ5H6nobpAbnFA20p5JGCjqIXoDtmHNgpXdd57iSygZ-ij4efXeL28bgY5qLnUzbdGvL3mQ7mj-VNH43Q_5pKFAQmkNzePvoUPKPJdbZbMfq4zTZFPNSDaeyHSFB_RdlCqjutFKsoW_-Qu_zUlL7igPFOqWVbhQ7Ur7kWkvsnxanYB4iN8fITYvXHCI3-zbEj0O1wWmI5bf1P6Z-AUZLqso</recordid><startdate>20230501</startdate><enddate>20230501</enddate><creator>Taha, R. A.</creator><creator>Shalabi, A. S.</creator><creator>Assem, M. M.</creator><creator>Soliman, K. A.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>C6C</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7S9</scope><scope>L.6</scope><scope>5PM</scope></search><sort><creationdate>20230501</creationdate><title>DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages</title><author>Taha, R. A. ; Shalabi, A. S. ; Assem, M. M. ; Soliman, K. A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c485t-f09c4a85a6554a1c3e1bfad590bb81d1f151e109d4f40a72bb0a5cb77b3858ad3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>adsorbents</topic><topic>Adsorption</topic><topic>Ammonia</topic><topic>Carbon</topic><topic>Characterization and Evaluation of Materials</topic><topic>Charge transfer</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Configurations</topic><topic>Density functional theory</topic><topic>Dipole moments</topic><topic>Electronic materials</topic><topic>energy</topic><topic>Molecular Medicine</topic><topic>Nitrogen dioxide</topic><topic>Original Paper</topic><topic>quantum mechanics</topic><topic>Quantum theory</topic><topic>Theoretical and Computational Chemistry</topic><topic>thermodynamics</topic><topic>toxicity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Taha, R. A.</creatorcontrib><creatorcontrib>Shalabi, A. S.</creatorcontrib><creatorcontrib>Assem, M. M.</creatorcontrib><creatorcontrib>Soliman, K. A.</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>AGRICOLA</collection><collection>AGRICOLA - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Taha, R. A.</au><au>Shalabi, A. S.</au><au>Assem, M. M.</au><au>Soliman, K. A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2023-05-01</date><risdate>2023</risdate><volume>29</volume><issue>5</issue><spage>140</spage><epage>140</epage><pages>140-140</pages><artnum>140</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The adsorption of SO
2
, NO
2
, and NH
3
toxic gases on Al
24
N
24
and Al
24
N
23
C nanocages was investigated by using density functional theory (DFT) calculations. The adsorption energies, frontier orbitals, charge transfer using natural bonding orbital (NBO) analysis, dipole moment, the partial density of states (PDOS), thermodynamic relationships, non-covalent interaction (NCI), and quantum theory of atoms in molecules (QTAIM) were considered. The results reveal that carbon-doped Al
24
N
24
nanocage increases the adsorption energies for SO
2
and NO
2
gases while decreasing the adsorption energy of NH
3
gas. The Δ
G
for all configurations were negative except the configurations A1 and G2 confirming the weak adsorption of these two complexes. In conclusion, Al
24
N
24
and Al
24
N
23
C nanocages are in general promising adsorbents for the removal of SO
2
, NO
2
, and NH
3
toxic gases. The Al
24
N
24
and Al
24
N
23
C nanocages are ideal electronic materials.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>37059860</pmid><doi>10.1007/s00894-023-05547-y</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | Journal of molecular modeling, 2023-05, Vol.29 (5), p.140-140, Article 140 |
| issn | 1610-2940 0948-5023 |
| language | eng |
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| source | SpringerLink Journals - AutoHoldings |
| subjects | adsorbents Adsorption Ammonia Carbon Characterization and Evaluation of Materials Charge transfer Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Configurations Density functional theory Dipole moments Electronic materials energy Molecular Medicine Nitrogen dioxide Original Paper quantum mechanics Quantum theory Theoretical and Computational Chemistry thermodynamics toxicity |
| title | DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages |
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