A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases
The adsorption of N 2 , O 2 , H 2 O, hydrogen chloride (HCl), Cl 2 , hypochlorous acid (HClO), and ClO 2 gases was explored onto an AlN nanotube (AlNNT) through density functional theory computations. As N 2 , O 2 , H 2 O, HCl, Cl 2 , and HClO approach the AlNNT, their adsorption releases 7.1, 12.6,...
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| Veröffentlicht in: | Monatshefte für Chemie 2022, Vol.153 (1), p.21-29 |
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| creator | Rahmani, Zahra Fosshat, Saeed Alizadeh, Seyed Mehdi Seyed Shahdost, Farzad Tat Heravi, Mohamad Reza Poor Ebadi, Abdol Ghaffar |
| description | The adsorption of N
2
, O
2
, H
2
O, hydrogen chloride (HCl), Cl
2
, hypochlorous acid (HClO), and ClO
2
gases was explored onto an AlN nanotube (AlNNT) through density functional theory computations. As N
2
, O
2
, H
2
O, HCl, Cl
2
, and HClO approach the AlNNT, their adsorption releases 7.1, 12.6, 22.3, 26.5, 30.2, and 41.2 kJ/mol of energy, respectively, indicating a physisorption. In addition, the electronic properties of the nanotube do not change significantly. As chlorine dioxide (ClO
2
) approaches the AlNNT, its adsorption releases 97.4 kJ/mol of energy. Electronic analysis showed that the AlNNT HOMO–LUMO gap reduces from 4.10 to 2.80 eV (~ − 31.7%) by ClO
2
adsorption and the electrical conductivity increases significantly. Therefore, the AlNNT can generate electrical signals when the ClO
2
molecules approach, being a hopeful sensor. It was found that this nanotube can selectively detect ClO
2
gas among the mentioned molecules. The recovery time for the AlNNT was computed to be 8.0 s for ClO
2
desorption, representing a short recovery time.
Graphical abstract |
| doi_str_mv | 10.1007/s00706-021-02873-w |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2616981157</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2616981157</sourcerecordid><originalsourceid>FETCH-LOGICAL-c319t-4107f4115bd065ab9d2bdba31e07444df83c42636c81ea9267e7cab677aac753</originalsourceid><addsrcrecordid>eNp9kMtKBDEQRYMoOD5-wFXAjS5a85pkejkMvkB04z6kk2qN9CRtklHnK_xlM47gzkVVUcW9p-AidELJBSVEXebaiGwIo7VmijcfO2hCBReNEGq6iyaEMNm0TKh9dJDzK6m7IHyCvua4vEBMULw1A86r9A5rHMPmiu3LEJMPgJ2Pn94BPlsMj-wcm-CwLxk7sHE5xgwO5xGsh82pgC2-Arr1D2M-POBgQiyrDrAPeEyQIVjAsccQ3n2KYQmh1N_PJkM-Qnu9GTIc_85D9HR99bS4be4fb-4W8_vGctqWRlCiekHptHNETk3XOta5znAKRAkhXD_jVjDJpZ1RMC2TCpQ1nVTKGKum_BCdbrFjim8ryEW_xlUK9aNmksp2VtGqqthWZVPMOUGvx-SXJq01JXqTu97mrmvu-id3_VFNfGvKVRyeIf2h_3F9A-G0h_Q</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2616981157</pqid></control><display><type>article</type><title>A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases</title><source>SpringerLink Journals</source><creator>Rahmani, Zahra ; Fosshat, Saeed ; Alizadeh, Seyed Mehdi Seyed ; Shahdost, Farzad Tat ; Heravi, Mohamad Reza Poor ; Ebadi, Abdol Ghaffar</creator><creatorcontrib>Rahmani, Zahra ; Fosshat, Saeed ; Alizadeh, Seyed Mehdi Seyed ; Shahdost, Farzad Tat ; Heravi, Mohamad Reza Poor ; Ebadi, Abdol Ghaffar</creatorcontrib><description>The adsorption of N
2
, O
2
, H
2
O, hydrogen chloride (HCl), Cl
2
, hypochlorous acid (HClO), and ClO
2
gases was explored onto an AlN nanotube (AlNNT) through density functional theory computations. As N
2
, O
2
, H
2
O, HCl, Cl
2
, and HClO approach the AlNNT, their adsorption releases 7.1, 12.6, 22.3, 26.5, 30.2, and 41.2 kJ/mol of energy, respectively, indicating a physisorption. In addition, the electronic properties of the nanotube do not change significantly. As chlorine dioxide (ClO
2
) approaches the AlNNT, its adsorption releases 97.4 kJ/mol of energy. Electronic analysis showed that the AlNNT HOMO–LUMO gap reduces from 4.10 to 2.80 eV (~ − 31.7%) by ClO
2
adsorption and the electrical conductivity increases significantly. Therefore, the AlNNT can generate electrical signals when the ClO
2
molecules approach, being a hopeful sensor. It was found that this nanotube can selectively detect ClO
2
gas among the mentioned molecules. The recovery time for the AlNNT was computed to be 8.0 s for ClO
2
desorption, representing a short recovery time.
Graphical abstract</description><identifier>ISSN: 0026-9247</identifier><identifier>EISSN: 1434-4475</identifier><identifier>DOI: 10.1007/s00706-021-02873-w</identifier><language>eng</language><publisher>Vienna: Springer Vienna</publisher><subject>Adsorption ; Analytical Chemistry ; Chemistry ; Chemistry and Materials Science ; Chemistry/Food Science ; Chlorine ; Chlorine dioxide ; Density functional theory ; Electrical resistivity ; Electronic properties ; Hydrogen chloride ; Inorganic Chemistry ; Molecular orbitals ; Nanotubes ; Organic Chemistry ; Original Paper ; Physical Chemistry ; Recovery time ; Theoretical and Computational Chemistry</subject><ispartof>Monatshefte für Chemie, 2022, Vol.153 (1), p.21-29</ispartof><rights>Springer-Verlag GmbH Austria, part of Springer Nature 2021</rights><rights>Springer-Verlag GmbH Austria, part of Springer Nature 2021.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-4107f4115bd065ab9d2bdba31e07444df83c42636c81ea9267e7cab677aac753</citedby><cites>FETCH-LOGICAL-c319t-4107f4115bd065ab9d2bdba31e07444df83c42636c81ea9267e7cab677aac753</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/s00706-021-02873-w$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00706-021-02873-w$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Rahmani, Zahra</creatorcontrib><creatorcontrib>Fosshat, Saeed</creatorcontrib><creatorcontrib>Alizadeh, Seyed Mehdi Seyed</creatorcontrib><creatorcontrib>Shahdost, Farzad Tat</creatorcontrib><creatorcontrib>Heravi, Mohamad Reza Poor</creatorcontrib><creatorcontrib>Ebadi, Abdol Ghaffar</creatorcontrib><title>A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases</title><title>Monatshefte für Chemie</title><addtitle>Monatsh Chem</addtitle><description>The adsorption of N
2
, O
2
, H
2
O, hydrogen chloride (HCl), Cl
2
, hypochlorous acid (HClO), and ClO
2
gases was explored onto an AlN nanotube (AlNNT) through density functional theory computations. As N
2
, O
2
, H
2
O, HCl, Cl
2
, and HClO approach the AlNNT, their adsorption releases 7.1, 12.6, 22.3, 26.5, 30.2, and 41.2 kJ/mol of energy, respectively, indicating a physisorption. In addition, the electronic properties of the nanotube do not change significantly. As chlorine dioxide (ClO
2
) approaches the AlNNT, its adsorption releases 97.4 kJ/mol of energy. Electronic analysis showed that the AlNNT HOMO–LUMO gap reduces from 4.10 to 2.80 eV (~ − 31.7%) by ClO
2
adsorption and the electrical conductivity increases significantly. Therefore, the AlNNT can generate electrical signals when the ClO
2
molecules approach, being a hopeful sensor. It was found that this nanotube can selectively detect ClO
2
gas among the mentioned molecules. The recovery time for the AlNNT was computed to be 8.0 s for ClO
2
desorption, representing a short recovery time.
Graphical abstract</description><subject>Adsorption</subject><subject>Analytical Chemistry</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Chemistry/Food Science</subject><subject>Chlorine</subject><subject>Chlorine dioxide</subject><subject>Density functional theory</subject><subject>Electrical resistivity</subject><subject>Electronic properties</subject><subject>Hydrogen chloride</subject><subject>Inorganic Chemistry</subject><subject>Molecular orbitals</subject><subject>Nanotubes</subject><subject>Organic Chemistry</subject><subject>Original Paper</subject><subject>Physical Chemistry</subject><subject>Recovery time</subject><subject>Theoretical and Computational Chemistry</subject><issn>0026-9247</issn><issn>1434-4475</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kMtKBDEQRYMoOD5-wFXAjS5a85pkejkMvkB04z6kk2qN9CRtklHnK_xlM47gzkVVUcW9p-AidELJBSVEXebaiGwIo7VmijcfO2hCBReNEGq6iyaEMNm0TKh9dJDzK6m7IHyCvua4vEBMULw1A86r9A5rHMPmiu3LEJMPgJ2Pn94BPlsMj-wcm-CwLxk7sHE5xgwO5xGsh82pgC2-Arr1D2M-POBgQiyrDrAPeEyQIVjAsccQ3n2KYQmh1N_PJkM-Qnu9GTIc_85D9HR99bS4be4fb-4W8_vGctqWRlCiekHptHNETk3XOta5znAKRAkhXD_jVjDJpZ1RMC2TCpQ1nVTKGKum_BCdbrFjim8ryEW_xlUK9aNmksp2VtGqqthWZVPMOUGvx-SXJq01JXqTu97mrmvu-id3_VFNfGvKVRyeIf2h_3F9A-G0h_Q</recordid><startdate>2022</startdate><enddate>2022</enddate><creator>Rahmani, Zahra</creator><creator>Fosshat, Saeed</creator><creator>Alizadeh, Seyed Mehdi Seyed</creator><creator>Shahdost, Farzad Tat</creator><creator>Heravi, Mohamad Reza Poor</creator><creator>Ebadi, Abdol Ghaffar</creator><general>Springer Vienna</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>2022</creationdate><title>A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases</title><author>Rahmani, Zahra ; Fosshat, Saeed ; Alizadeh, Seyed Mehdi Seyed ; Shahdost, Farzad Tat ; Heravi, Mohamad Reza Poor ; Ebadi, Abdol Ghaffar</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-4107f4115bd065ab9d2bdba31e07444df83c42636c81ea9267e7cab677aac753</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Adsorption</topic><topic>Analytical Chemistry</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chemistry/Food Science</topic><topic>Chlorine</topic><topic>Chlorine dioxide</topic><topic>Density functional theory</topic><topic>Electrical resistivity</topic><topic>Electronic properties</topic><topic>Hydrogen chloride</topic><topic>Inorganic Chemistry</topic><topic>Molecular orbitals</topic><topic>Nanotubes</topic><topic>Organic Chemistry</topic><topic>Original Paper</topic><topic>Physical Chemistry</topic><topic>Recovery time</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rahmani, Zahra</creatorcontrib><creatorcontrib>Fosshat, Saeed</creatorcontrib><creatorcontrib>Alizadeh, Seyed Mehdi Seyed</creatorcontrib><creatorcontrib>Shahdost, Farzad Tat</creatorcontrib><creatorcontrib>Heravi, Mohamad Reza Poor</creatorcontrib><creatorcontrib>Ebadi, Abdol Ghaffar</creatorcontrib><collection>CrossRef</collection><jtitle>Monatshefte für Chemie</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Rahmani, Zahra</au><au>Fosshat, Saeed</au><au>Alizadeh, Seyed Mehdi Seyed</au><au>Shahdost, Farzad Tat</au><au>Heravi, Mohamad Reza Poor</au><au>Ebadi, Abdol Ghaffar</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases</atitle><jtitle>Monatshefte für Chemie</jtitle><stitle>Monatsh Chem</stitle><date>2022</date><risdate>2022</risdate><volume>153</volume><issue>1</issue><spage>21</spage><epage>29</epage><pages>21-29</pages><issn>0026-9247</issn><eissn>1434-4475</eissn><abstract>The adsorption of N
2
, O
2
, H
2
O, hydrogen chloride (HCl), Cl
2
, hypochlorous acid (HClO), and ClO
2
gases was explored onto an AlN nanotube (AlNNT) through density functional theory computations. As N
2
, O
2
, H
2
O, HCl, Cl
2
, and HClO approach the AlNNT, their adsorption releases 7.1, 12.6, 22.3, 26.5, 30.2, and 41.2 kJ/mol of energy, respectively, indicating a physisorption. In addition, the electronic properties of the nanotube do not change significantly. As chlorine dioxide (ClO
2
) approaches the AlNNT, its adsorption releases 97.4 kJ/mol of energy. Electronic analysis showed that the AlNNT HOMO–LUMO gap reduces from 4.10 to 2.80 eV (~ − 31.7%) by ClO
2
adsorption and the electrical conductivity increases significantly. Therefore, the AlNNT can generate electrical signals when the ClO
2
molecules approach, being a hopeful sensor. It was found that this nanotube can selectively detect ClO
2
gas among the mentioned molecules. The recovery time for the AlNNT was computed to be 8.0 s for ClO
2
desorption, representing a short recovery time.
Graphical abstract</abstract><cop>Vienna</cop><pub>Springer Vienna</pub><doi>10.1007/s00706-021-02873-w</doi><tpages>9</tpages></addata></record> |
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| ispartof | Monatshefte für Chemie, 2022, Vol.153 (1), p.21-29 |
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| subjects | Adsorption Analytical Chemistry Chemistry Chemistry and Materials Science Chemistry/Food Science Chlorine Chlorine dioxide Density functional theory Electrical resistivity Electronic properties Hydrogen chloride Inorganic Chemistry Molecular orbitals Nanotubes Organic Chemistry Original Paper Physical Chemistry Recovery time Theoretical and Computational Chemistry |
| title | A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases |
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