Atomistic Oxidation Mechanism of a Carbon Nanotube in Nitric Acid
Author(s)Kanai, Yosuke; Khalap, Vaikunth R.; Collins, Philip G.; Grossman, Jeffrey C.
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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.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
Physical Review Letters
American Physical Society
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
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