Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 17, Issue 41, Pages 11467-11477Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201101438
Keywords
carbon nanotubes; density functional calculations; nitric acid; oxidation; reaction mechanisms; surface chemistry
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Funding
- CALcul en MIdi-Pyrenees (CALMIP) [2010-P0812]
- Centre Informatique National de l'Enseignement Superieur (CINES) [pcn6005]
- European Community [CP-IP 213939-1, FP7-NMP-2007]
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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.
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