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 oxid...
Main Authors: | Kanai, Yosuke (Author), Khalap, Vaikunth R. (Author), Collins, Philip G. (Author), Grossman, Jeffrey C. (Contributor) |
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Other Authors: | Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor) |
Format: | Article |
Language: | English |
Published: |
American Physical Society,
2010-07-14T18:52:01Z.
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Subjects: | |
Online Access: | Get fulltext |
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