Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights
The adsorption of the Fe 2+ and Fe 3+ cations on four surface models of graphitic carbon nitride quantum dots, including planar and corrugated nanosheets of triazine and heptazine structures has been explored using density functional theory. The adsorption was most favorable on hollow sites but with...
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| Veröffentlicht in: | Adsorption : journal of the International Adsorption Society 2020-04, Vol.26 (3), p.429-442 |
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| creator | Ghashghaee, Mohammad Azizi, Zahra Ghambarian, Mehdi |
| description | The adsorption of the Fe
2+
and Fe
3+
cations on four surface models of graphitic carbon nitride quantum dots, including planar and corrugated nanosheets of triazine and heptazine structures has been explored using density functional theory. The adsorption was most favorable on hollow sites but with different coordination numbers and geometrical configurations. A remarkable decrease in the energy gap of the semiconductor (e.g., from 4.10 to 0.01 eV with the buckled triazine-type sensor) delineated the high capability of the 2D material toward the detection of iron cations, particularly the Fe
3+
analyte. Remarkable charge transfers (in the range of 0.688–0.908 e and 1.692–1.794 e for Fe
2+
and Fe
3+
, respectively) from the surface to the analyte were identified from the QTAIM charge analysis. Ignoring the surface curvature could overestimate the adsorption energy while underestimating the energy gap and charge transfer of both types of graphitic carbon nitride. The LOL profiles and density of electronic states revealed the mechanism and nature of the interactions. |
| doi_str_mv | 10.1007/s10450-019-00197-0 |
| format | Article |
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2+
and Fe
3+
cations on four surface models of graphitic carbon nitride quantum dots, including planar and corrugated nanosheets of triazine and heptazine structures has been explored using density functional theory. The adsorption was most favorable on hollow sites but with different coordination numbers and geometrical configurations. A remarkable decrease in the energy gap of the semiconductor (e.g., from 4.10 to 0.01 eV with the buckled triazine-type sensor) delineated the high capability of the 2D material toward the detection of iron cations, particularly the Fe
3+
analyte. Remarkable charge transfers (in the range of 0.688–0.908 e and 1.692–1.794 e for Fe
2+
and Fe
3+
, respectively) from the surface to the analyte were identified from the QTAIM charge analysis. Ignoring the surface curvature could overestimate the adsorption energy while underestimating the energy gap and charge transfer of both types of graphitic carbon nitride. The LOL profiles and density of electronic states revealed the mechanism and nature of the interactions.</description><identifier>ISSN: 0929-5607</identifier><identifier>EISSN: 1572-8757</identifier><identifier>DOI: 10.1007/s10450-019-00197-0</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Adsorption ; Carbon ; Carbon nitride ; Cations ; Charge transfer ; Chemistry ; Chemistry and Materials Science ; Coordination numbers ; Density functional theory ; Electron states ; Energy gap ; Engineering Thermodynamics ; Heat and Mass Transfer ; Industrial Chemistry/Chemical Engineering ; Iron ; Planar structures ; Quantum dots ; Surface chemistry ; Surfaces and Interfaces ; Thin Films ; Two dimensional materials</subject><ispartof>Adsorption : journal of the International Adsorption Society, 2020-04, Vol.26 (3), p.429-442</ispartof><rights>Springer Science+Business Media, LLC, part of Springer Nature 2020</rights><rights>2020© Springer Science+Business Media, LLC, part of Springer Nature 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c422t-78ebb398887980c3e66fa19c008a564b79e962dcd678360444db011c834c837b3</citedby><cites>FETCH-LOGICAL-c422t-78ebb398887980c3e66fa19c008a564b79e962dcd678360444db011c834c837b3</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/s10450-019-00197-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10450-019-00197-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Ghashghaee, Mohammad</creatorcontrib><creatorcontrib>Azizi, Zahra</creatorcontrib><creatorcontrib>Ghambarian, Mehdi</creatorcontrib><title>Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights</title><title>Adsorption : journal of the International Adsorption Society</title><addtitle>Adsorption</addtitle><description>The adsorption of the Fe
2+
and Fe
3+
cations on four surface models of graphitic carbon nitride quantum dots, including planar and corrugated nanosheets of triazine and heptazine structures has been explored using density functional theory. The adsorption was most favorable on hollow sites but with different coordination numbers and geometrical configurations. A remarkable decrease in the energy gap of the semiconductor (e.g., from 4.10 to 0.01 eV with the buckled triazine-type sensor) delineated the high capability of the 2D material toward the detection of iron cations, particularly the Fe
3+
analyte. Remarkable charge transfers (in the range of 0.688–0.908 e and 1.692–1.794 e for Fe
2+
and Fe
3+
, respectively) from the surface to the analyte were identified from the QTAIM charge analysis. Ignoring the surface curvature could overestimate the adsorption energy while underestimating the energy gap and charge transfer of both types of graphitic carbon nitride. The LOL profiles and density of electronic states revealed the mechanism and nature of the interactions.</description><subject>Adsorption</subject><subject>Carbon</subject><subject>Carbon nitride</subject><subject>Cations</subject><subject>Charge transfer</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Coordination numbers</subject><subject>Density functional theory</subject><subject>Electron states</subject><subject>Energy gap</subject><subject>Engineering Thermodynamics</subject><subject>Heat and Mass Transfer</subject><subject>Industrial Chemistry/Chemical Engineering</subject><subject>Iron</subject><subject>Planar structures</subject><subject>Quantum dots</subject><subject>Surface chemistry</subject><subject>Surfaces and Interfaces</subject><subject>Thin Films</subject><subject>Two dimensional materials</subject><issn>0929-5607</issn><issn>1572-8757</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kctOxSAQhonRxOPlBVyRuNHE6lDaAu6M8dLExI2uCaUcD9oDFehCX8cXlWNN3LkAhpn_m0nmR-iIwDkBYBeRQFVDAUQUkC9WwBZakJqVBWc120YLEKUo6gbYLtqL8RUARMPoAn1d9dGHMVnvsF9iG7w7adsz3LbtKdZqk48418ZgY7LO4JUZk_rcRMr1OAU7f0Y_fKxNsDpDocuAs7nWG_w-KZemNe59ipsJ3aTfBtP_0OOgnAo4pjDpNAUTL3FaGR9MsloN2LpoX1YpHqCdpRqiOfx999Hz7c3T9X3x8HjXXl89FLoqy1QwbrqOCs45Exw0NU2zVERoAK7qpuqYMKIpe903jNMGqqrqOyBEc1rlwzq6j47nvmPw75OJSb76Kbg8UpaUU6hpRcqsKmeVDj7GYJYy72atwockIDdmyNkMmX2QP2ZIyBCdoZjF7sWEv9b_UN9iZI8w</recordid><startdate>20200401</startdate><enddate>20200401</enddate><creator>Ghashghaee, Mohammad</creator><creator>Azizi, Zahra</creator><creator>Ghambarian, Mehdi</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20200401</creationdate><title>Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights</title><author>Ghashghaee, Mohammad ; Azizi, Zahra ; Ghambarian, Mehdi</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c422t-78ebb398887980c3e66fa19c008a564b79e962dcd678360444db011c834c837b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Adsorption</topic><topic>Carbon</topic><topic>Carbon nitride</topic><topic>Cations</topic><topic>Charge transfer</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Coordination numbers</topic><topic>Density functional theory</topic><topic>Electron states</topic><topic>Energy gap</topic><topic>Engineering Thermodynamics</topic><topic>Heat and Mass Transfer</topic><topic>Industrial Chemistry/Chemical Engineering</topic><topic>Iron</topic><topic>Planar structures</topic><topic>Quantum dots</topic><topic>Surface chemistry</topic><topic>Surfaces and Interfaces</topic><topic>Thin Films</topic><topic>Two dimensional materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ghashghaee, Mohammad</creatorcontrib><creatorcontrib>Azizi, Zahra</creatorcontrib><creatorcontrib>Ghambarian, Mehdi</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>Ghashghaee, Mohammad</au><au>Azizi, Zahra</au><au>Ghambarian, Mehdi</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights</atitle><jtitle>Adsorption : journal of the International Adsorption Society</jtitle><stitle>Adsorption</stitle><date>2020-04-01</date><risdate>2020</risdate><volume>26</volume><issue>3</issue><spage>429</spage><epage>442</epage><pages>429-442</pages><issn>0929-5607</issn><eissn>1572-8757</eissn><abstract>The adsorption of the Fe
2+
and Fe
3+
cations on four surface models of graphitic carbon nitride quantum dots, including planar and corrugated nanosheets of triazine and heptazine structures has been explored using density functional theory. The adsorption was most favorable on hollow sites but with different coordination numbers and geometrical configurations. A remarkable decrease in the energy gap of the semiconductor (e.g., from 4.10 to 0.01 eV with the buckled triazine-type sensor) delineated the high capability of the 2D material toward the detection of iron cations, particularly the Fe
3+
analyte. Remarkable charge transfers (in the range of 0.688–0.908 e and 1.692–1.794 e for Fe
2+
and Fe
3+
, respectively) from the surface to the analyte were identified from the QTAIM charge analysis. Ignoring the surface curvature could overestimate the adsorption energy while underestimating the energy gap and charge transfer of both types of graphitic carbon nitride. The LOL profiles and density of electronic states revealed the mechanism and nature of the interactions.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10450-019-00197-0</doi><tpages>14</tpages></addata></record> |
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| subjects | Adsorption Carbon Carbon nitride Cations Charge transfer Chemistry Chemistry and Materials Science Coordination numbers Density functional theory Electron states Energy gap Engineering Thermodynamics Heat and Mass Transfer Industrial Chemistry/Chemical Engineering Iron Planar structures Quantum dots Surface chemistry Surfaces and Interfaces Thin Films Two dimensional materials |
| title | Adsorption of iron(II, III) cations on pristine heptazine and triazine polymeric carbon nitride quantum dots of buckled and planar structures: theoretical insights |
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