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Theoretical and Experimental Studies on the Carbon‐Nanotube Surface Oxidation by Nitric Acid: Interplay between Functionalization and Vacancy Enlargement
Author(s) -
Gerber Iann,
Oubenali Mustapha,
Bacsa Revathi,
Durand Jérôme,
Gonçalves Alexandra,
Pereira M. Fernando R.,
Jolibois Franck,
Perrin Lionel,
Poteau Romuald,
Serp Philippe
Publication year - 2011
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201101438
Subject(s) - surface modification , nitric acid , carboxylic acid , phenol , vacancy defect , chemistry , carbon nanotube , carbon fibers , reaction mechanism , photochemistry , materials science , inorganic chemistry , organic chemistry , nanotechnology , catalysis , crystallography , composite material , composite number
The nitric acid oxidation of multiwalled carbon nanotubes leading to surface carboxylic groups has been investigated both experimentally and theoretically. The experimental results show that such a reaction involves the initial rapid formation of carbonyl groups, which are then transformed into phenol or carboxylic groups. At room temperature, this reaction takes place on the most reactive carbon atoms. At higher temperatures a different mechanism would operate, as evidenced by the difference in activation energies. Experimental data can be partially related to first‐principles calculations, showing a multistep functionalization mechanism. The theoretical aspects of the present article have led us to propose the most efficient pathway leading to carboxylic acid functional groups on the surface. Starting from mono‐vacancies, it ends up with the synergistic formation of dangling ‐COOH groups and the enlargement of the vacancies.