Theoretical and Experimental Studies on the Carbon-Nanotube Surface Oxidation by Nitric Acid: Interplay between Functionalization and Vacancy Enlargement

• Type: Article in International Scientific Journal
• Date: 2011

Authors

I. Gerber (Author) Other; M. Oubenali (Author) Other; R. Bacsa (Author) Other; J. Durand (Author) Other; A. Gonçalves (Author) Other; M. F. R. Pereira (Author) FEUP; F. Jolibois (Author) Other; L. Perrin (Author) Other; R. Poteau (Author) Other; P. Serp (Author) Other

Journal

Title: Chemistry - A European Journal

Vol. 17

Pages: 11467-11477

ISSN: 0947-6539

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 57 Citations

ISI Web of Science

Scopus - 68 Citations

Scientific classification

FOS: Engineering and technology > Chemical engineering

Other information

Authenticus ID: P-002-KRW

DOI: 10.1002/chem.201101438

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 11