Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid
Motivated by recent experiments, we investigate how NO3-SWNT interactions become energetically favorable with varying oxidation state of a single-walled carbon nanotube (SWNT) using first-principles calculations. Chemisorption becomes less endothermic with respect to physisorption when the SWNT oxi...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/56306 https://orcid.org/0000-0003-1281-2359 |
| _version_ | 1826206635940380672 |
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| author | Kanai, Yosuke Khalap, Vaikunth R. Collins, Philip G. Grossman, Jeffrey C. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Kanai, Yosuke Khalap, Vaikunth R. Collins, Philip G. Grossman, Jeffrey C. |
| author_sort | Kanai, Yosuke |
| collection | MIT |
| description | Motivated by recent experiments, we investigate how NO3-SWNT interactions become energetically favorable with varying oxidation state of a single-walled carbon nanotube (SWNT) using first-principles calculations. Chemisorption becomes less endothermic with respect to physisorption when the SWNT oxidation state is elevated. Importantly, the dissociative incorporation of an oxygen atom into the SWNT sidewall becomes highly favorable when the SWNT oxidation state is elevated from electron density depletion in the vicinity, as caused experimentally using electrochemical potential. The elevation of the SWNT oxidation state through accumulating local charge transfer from the surrounding molecules does not have the same effect. Our investigation reveals the crucial effects of the SWNT oxidation state in understanding the molecule-SWNT interaction. |
| first_indexed | 2024-09-23T13:35:44Z |
| format | Article |
| id | mit-1721.1/56306 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:35:44Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/563062022-10-01T15:55:43Z Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid Kanai, Yosuke Khalap, Vaikunth R. Collins, Philip G. Grossman, Jeffrey C. Massachusetts Institute of Technology. Department of Materials Science and Engineering Grossman, Jeffrey C. Grossman, Jeffrey C. Motivated by recent experiments, we investigate how NO3-SWNT interactions become energetically favorable with varying oxidation state of a single-walled carbon nanotube (SWNT) using first-principles calculations. Chemisorption becomes less endothermic with respect to physisorption when the SWNT oxidation state is elevated. Importantly, the dissociative incorporation of an oxygen atom into the SWNT sidewall becomes highly favorable when the SWNT oxidation state is elevated from electron density depletion in the vicinity, as caused experimentally using electrochemical potential. The elevation of the SWNT oxidation state through accumulating local charge transfer from the surrounding molecules does not have the same effect. Our investigation reveals the crucial effects of the SWNT oxidation state in understanding the molecule-SWNT interaction. 2010-07-14T18:52:01Z 2010-07-14T18:52:01Z 2010-02 2009-07 Article http://purl.org/eprint/type/JournalArticle 0031-9007 http://hdl.handle.net/1721.1/56306 Kanai, Yosuke et al. “Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid.” Physical Review Letters 104.6 (2010): 066401. © 2010 The American Physical Society https://orcid.org/0000-0003-1281-2359 en_US http://dx.doi.org/10.1103/PhysRevLett.104.066401 Physical Review Letters Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Kanai, Yosuke Khalap, Vaikunth R. Collins, Philip G. Grossman, Jeffrey C. Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid |
| title | Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid |
| title_full | Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid |
| title_fullStr | Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid |
| title_full_unstemmed | Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid |
| title_short | Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid |
| title_sort | atomistic oxidation mechanism of a carbon nanotube in nitric acid |
| url | http://hdl.handle.net/1721.1/56306 https://orcid.org/0000-0003-1281-2359 |
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