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Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters
Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate ( HMS-CH 3 O 4 S ) gas onto the surfaces of transition metal dopedfullerene: C 23 Cr, C 23 Fe, C 23 Ni, C 23 Ti, and C 23 Zn nanomaterial has been conducted using the first-principle density functional theory (DFT)...
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| Published in: | Journal of the Iranian Chemical Society 2023-03, Vol.20 (3), p.713-729 |
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| container_title | Journal of the Iranian Chemical Society |
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| creator | Louis, Hitler Gber, Terkumbur E. Charlie, Destiny E. Egemonye, ThankGod C. Orosun, Muyiwa M. |
| description | Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (
HMS-CH
3
O
4
S
) gas onto the surfaces of transition metal dopedfullerene: C
23
Cr, C
23
Fe, C
23
Ni, C
23
Ti, and C
23
Zn nanomaterial has been conducted using the first-principle density functional theory (DFT) with theωB97XD/GEN/6-311++G(d,p)/LanL2DZ methods. The adsorbing properties of the transition metal doped fullerene have been evaluated via adsorption energy, quantum descriptors, natural bond orbital (NBO) analysis and sensor mechanisms. It was found that the adsorption energy follows a decreasing pattern:
T1
(−2.2816 eV
) > C1
(−2.1809 eV
) > F1
(−1.7796)
> N1
(−1.6868)
> Z1
(−1.4967 eV). Due to negative adsorption enthalpy observed, the adsorption phenomenon is best described as chemisorptions. Smaller energy gap values of 3.621 and 4.235 eV associated with HMS@C
23
Cr
(C1)
and HMS@C
23
Ti (
T1
) indicates relatively better conductivity, reactivity and sensitivity. Weak interactions have been studied via the reduced density gradient (RDG) and quantum theory of atoms in molecule (QTAIM) analysis which provides that weak van der Waal’s interaction was more intense in HMS-C
23
Cr
(C1)
and due to the presence of spike at the blue region of the RDG isosurface, strong hydrogen bond interaction was observed in HMS-C
23
Ti. Additionally, all the complexes portrayed partial covalent nature of interactions as a result of
H
(
r
) 0. This investigation confirmed that
C
23
Cr
and
C
23
Ti
surfaces possess better sensing properties as compared to their studied counterparts. Hence, the sensor material can be utilized in detecting
HMS-CH
3
O
4
S
. |
| doi_str_mv | 10.1007/s13738-022-02707-4 |
| format | article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2776661698</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2776661698</sourcerecordid><originalsourceid>FETCH-LOGICAL-c319t-48961158e212ba9755fa66409bf4087a9b1ad231e0ae4f51f382a146a302241c3</originalsourceid><addsrcrecordid>eNp9kD9PwzAQxS0EEqXwBZgiscAQ8L_YyYhKoUhFDIDEhOWkZ9oqtYvtSOTbYxoQG8Ppbvi9d3oPoVOCLwnG8ioQJlmZY0rTSCxzvodGRLIip5yW-783lq-H6CiENcaFxAUfobcbiNDElbOZM9myX3j32W8gLrWF0LXGWR0hO589PF1kdZ9Fr21Y7fAE6TbXtlk6D4vMdG0LHixkVlvXtF2I4MMxOjC6DXDys8fo5Xb6PJnl88e7-8n1PG8YqWLOy0oQUpRACa11JYvCaCE4rmrDcSl1VRO9oIwA1sBNQQwrqSZcaJYSc9KwMTobfLfefXQQolq7ztv0UlEphRBEVGWi6EA13oXgwaitX2207xXB6rtHNfSokqva9ah4ErFBFBJs38H_Wf-j-gIORnYx</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2776661698</pqid></control><display><type>article</type><title>Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters</title><source>Springer Nature</source><creator>Louis, Hitler ; Gber, Terkumbur E. ; Charlie, Destiny E. ; Egemonye, ThankGod C. ; Orosun, Muyiwa M.</creator><creatorcontrib>Louis, Hitler ; Gber, Terkumbur E. ; Charlie, Destiny E. ; Egemonye, ThankGod C. ; Orosun, Muyiwa M.</creatorcontrib><description>Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (
HMS-CH
3
O
4
S
) gas onto the surfaces of transition metal dopedfullerene: C
23
Cr, C
23
Fe, C
23
Ni, C
23
Ti, and C
23
Zn nanomaterial has been conducted using the first-principle density functional theory (DFT) with theωB97XD/GEN/6-311++G(d,p)/LanL2DZ methods. The adsorbing properties of the transition metal doped fullerene have been evaluated via adsorption energy, quantum descriptors, natural bond orbital (NBO) analysis and sensor mechanisms. It was found that the adsorption energy follows a decreasing pattern:
T1
(−2.2816 eV
) > C1
(−2.1809 eV
) > F1
(−1.7796)
> N1
(−1.6868)
> Z1
(−1.4967 eV). Due to negative adsorption enthalpy observed, the adsorption phenomenon is best described as chemisorptions. Smaller energy gap values of 3.621 and 4.235 eV associated with HMS@C
23
Cr
(C1)
and HMS@C
23
Ti (
T1
) indicates relatively better conductivity, reactivity and sensitivity. Weak interactions have been studied via the reduced density gradient (RDG) and quantum theory of atoms in molecule (QTAIM) analysis which provides that weak van der Waal’s interaction was more intense in HMS-C
23
Cr
(C1)
and due to the presence of spike at the blue region of the RDG isosurface, strong hydrogen bond interaction was observed in HMS-C
23
Ti. Additionally, all the complexes portrayed partial covalent nature of interactions as a result of
H
(
r
) < 0 and
∇
2
ρ
(
r
) > 0. This investigation confirmed that
C
23
Cr
and
C
23
Ti
surfaces possess better sensing properties as compared to their studied counterparts. Hence, the sensor material can be utilized in detecting
HMS-CH
3
O
4
S
.</description><identifier>ISSN: 1735-207X</identifier><identifier>EISSN: 1735-2428</identifier><identifier>DOI: 10.1007/s13738-022-02707-4</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Adsorption ; Analytical Chemistry ; Biochemistry ; Chemisorption ; Chemistry ; Chemistry and Materials Science ; Density functional theory ; Energy gap ; Enthalpy ; First principles ; Fullerenes ; Hydrogen bonds ; Inorganic Chemistry ; Nanoclusters ; Nanomaterials ; Organic Chemistry ; Original Paper ; Physical Chemistry ; Quantum theory ; Surface chemistry ; Transition metals</subject><ispartof>Journal of the Iranian Chemical Society, 2023-03, Vol.20 (3), p.713-729</ispartof><rights>Iranian Chemical Society 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c319t-48961158e212ba9755fa66409bf4087a9b1ad231e0ae4f51f382a146a302241c3</citedby><cites>FETCH-LOGICAL-c319t-48961158e212ba9755fa66409bf4087a9b1ad231e0ae4f51f382a146a302241c3</cites><orcidid>0000-0002-0286-2865</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids></links><search><creatorcontrib>Louis, Hitler</creatorcontrib><creatorcontrib>Gber, Terkumbur E.</creatorcontrib><creatorcontrib>Charlie, Destiny E.</creatorcontrib><creatorcontrib>Egemonye, ThankGod C.</creatorcontrib><creatorcontrib>Orosun, Muyiwa M.</creatorcontrib><title>Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters</title><title>Journal of the Iranian Chemical Society</title><addtitle>J IRAN CHEM SOC</addtitle><description>Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (
HMS-CH
3
O
4
S
) gas onto the surfaces of transition metal dopedfullerene: C
23
Cr, C
23
Fe, C
23
Ni, C
23
Ti, and C
23
Zn nanomaterial has been conducted using the first-principle density functional theory (DFT) with theωB97XD/GEN/6-311++G(d,p)/LanL2DZ methods. The adsorbing properties of the transition metal doped fullerene have been evaluated via adsorption energy, quantum descriptors, natural bond orbital (NBO) analysis and sensor mechanisms. It was found that the adsorption energy follows a decreasing pattern:
T1
(−2.2816 eV
) > C1
(−2.1809 eV
) > F1
(−1.7796)
> N1
(−1.6868)
> Z1
(−1.4967 eV). Due to negative adsorption enthalpy observed, the adsorption phenomenon is best described as chemisorptions. Smaller energy gap values of 3.621 and 4.235 eV associated with HMS@C
23
Cr
(C1)
and HMS@C
23
Ti (
T1
) indicates relatively better conductivity, reactivity and sensitivity. Weak interactions have been studied via the reduced density gradient (RDG) and quantum theory of atoms in molecule (QTAIM) analysis which provides that weak van der Waal’s interaction was more intense in HMS-C
23
Cr
(C1)
and due to the presence of spike at the blue region of the RDG isosurface, strong hydrogen bond interaction was observed in HMS-C
23
Ti. Additionally, all the complexes portrayed partial covalent nature of interactions as a result of
H
(
r
) < 0 and
∇
2
ρ
(
r
) > 0. This investigation confirmed that
C
23
Cr
and
C
23
Ti
surfaces possess better sensing properties as compared to their studied counterparts. Hence, the sensor material can be utilized in detecting
HMS-CH
3
O
4
S
.</description><subject>Adsorption</subject><subject>Analytical Chemistry</subject><subject>Biochemistry</subject><subject>Chemisorption</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Density functional theory</subject><subject>Energy gap</subject><subject>Enthalpy</subject><subject>First principles</subject><subject>Fullerenes</subject><subject>Hydrogen bonds</subject><subject>Inorganic Chemistry</subject><subject>Nanoclusters</subject><subject>Nanomaterials</subject><subject>Organic Chemistry</subject><subject>Original Paper</subject><subject>Physical Chemistry</subject><subject>Quantum theory</subject><subject>Surface chemistry</subject><subject>Transition metals</subject><issn>1735-207X</issn><issn>1735-2428</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><recordid>eNp9kD9PwzAQxS0EEqXwBZgiscAQ8L_YyYhKoUhFDIDEhOWkZ9oqtYvtSOTbYxoQG8Ppbvi9d3oPoVOCLwnG8ioQJlmZY0rTSCxzvodGRLIip5yW-783lq-H6CiENcaFxAUfobcbiNDElbOZM9myX3j32W8gLrWF0LXGWR0hO589PF1kdZ9Fr21Y7fAE6TbXtlk6D4vMdG0LHixkVlvXtF2I4MMxOjC6DXDys8fo5Xb6PJnl88e7-8n1PG8YqWLOy0oQUpRACa11JYvCaCE4rmrDcSl1VRO9oIwA1sBNQQwrqSZcaJYSc9KwMTobfLfefXQQolq7ztv0UlEphRBEVGWi6EA13oXgwaitX2207xXB6rtHNfSokqva9ah4ErFBFBJs38H_Wf-j-gIORnYx</recordid><startdate>20230301</startdate><enddate>20230301</enddate><creator>Louis, Hitler</creator><creator>Gber, Terkumbur E.</creator><creator>Charlie, Destiny E.</creator><creator>Egemonye, ThankGod C.</creator><creator>Orosun, Muyiwa M.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0002-0286-2865</orcidid></search><sort><creationdate>20230301</creationdate><title>Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters</title><author>Louis, Hitler ; Gber, Terkumbur E. ; Charlie, Destiny E. ; Egemonye, ThankGod C. ; Orosun, Muyiwa M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c319t-48961158e212ba9755fa66409bf4087a9b1ad231e0ae4f51f382a146a302241c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Adsorption</topic><topic>Analytical Chemistry</topic><topic>Biochemistry</topic><topic>Chemisorption</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Density functional theory</topic><topic>Energy gap</topic><topic>Enthalpy</topic><topic>First principles</topic><topic>Fullerenes</topic><topic>Hydrogen bonds</topic><topic>Inorganic Chemistry</topic><topic>Nanoclusters</topic><topic>Nanomaterials</topic><topic>Organic Chemistry</topic><topic>Original Paper</topic><topic>Physical Chemistry</topic><topic>Quantum theory</topic><topic>Surface chemistry</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Louis, Hitler</creatorcontrib><creatorcontrib>Gber, Terkumbur E.</creatorcontrib><creatorcontrib>Charlie, Destiny E.</creatorcontrib><creatorcontrib>Egemonye, ThankGod C.</creatorcontrib><creatorcontrib>Orosun, Muyiwa M.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of the Iranian Chemical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Louis, Hitler</au><au>Gber, Terkumbur E.</au><au>Charlie, Destiny E.</au><au>Egemonye, ThankGod C.</au><au>Orosun, Muyiwa M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters</atitle><jtitle>Journal of the Iranian Chemical Society</jtitle><stitle>J IRAN CHEM SOC</stitle><date>2023-03-01</date><risdate>2023</risdate><volume>20</volume><issue>3</issue><spage>713</spage><epage>729</epage><pages>713-729</pages><issn>1735-207X</issn><eissn>1735-2428</eissn><abstract>Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (
HMS-CH
3
O
4
S
) gas onto the surfaces of transition metal dopedfullerene: C
23
Cr, C
23
Fe, C
23
Ni, C
23
Ti, and C
23
Zn nanomaterial has been conducted using the first-principle density functional theory (DFT) with theωB97XD/GEN/6-311++G(d,p)/LanL2DZ methods. The adsorbing properties of the transition metal doped fullerene have been evaluated via adsorption energy, quantum descriptors, natural bond orbital (NBO) analysis and sensor mechanisms. It was found that the adsorption energy follows a decreasing pattern:
T1
(−2.2816 eV
) > C1
(−2.1809 eV
) > F1
(−1.7796)
> N1
(−1.6868)
> Z1
(−1.4967 eV). Due to negative adsorption enthalpy observed, the adsorption phenomenon is best described as chemisorptions. Smaller energy gap values of 3.621 and 4.235 eV associated with HMS@C
23
Cr
(C1)
and HMS@C
23
Ti (
T1
) indicates relatively better conductivity, reactivity and sensitivity. Weak interactions have been studied via the reduced density gradient (RDG) and quantum theory of atoms in molecule (QTAIM) analysis which provides that weak van der Waal’s interaction was more intense in HMS-C
23
Cr
(C1)
and due to the presence of spike at the blue region of the RDG isosurface, strong hydrogen bond interaction was observed in HMS-C
23
Ti. Additionally, all the complexes portrayed partial covalent nature of interactions as a result of
H
(
r
) < 0 and
∇
2
ρ
(
r
) > 0. This investigation confirmed that
C
23
Cr
and
C
23
Ti
surfaces possess better sensing properties as compared to their studied counterparts. Hence, the sensor material can be utilized in detecting
HMS-CH
3
O
4
S
.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s13738-022-02707-4</doi><tpages>17</tpages><orcidid>https://orcid.org/0000-0002-0286-2865</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1735-207X |
| ispartof | Journal of the Iranian Chemical Society, 2023-03, Vol.20 (3), p.713-729 |
| issn | 1735-207X 1735-2428 |
| language | eng |
| recordid | cdi_proquest_journals_2776661698 |
| source | Springer Nature |
| subjects | Adsorption Analytical Chemistry Biochemistry Chemisorption Chemistry Chemistry and Materials Science Density functional theory Energy gap Enthalpy First principles Fullerenes Hydrogen bonds Inorganic Chemistry Nanoclusters Nanomaterials Organic Chemistry Original Paper Physical Chemistry Quantum theory Surface chemistry Transition metals |
| title | Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters |
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