Catalytic performance of carbon nanotubes in H2O2 decomposition: experimental and quantum chemical study

Katerina Voitko; Ajna Tóth; Evgenij Demianenko; Gábor Dobos; Barbara Berke; Olga Bakalinska; Anatolij Grebenyuk; Etelka Tombácz; Volodymyr Kuts; Yurij Tarasenko; Mykola Kartel; Krisztina László

doi:10.1016/j.jcis.2014.09.045

Catalytic performance of carbon nanotubes in H2O2 decomposition: experimental and quantum chemical study

J Colloid Interface Sci. 2015 Jan 1:437:283-290. doi: 10.1016/j.jcis.2014.09.045. Epub 2014 Sep 28.

Affiliations

¹ Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
² Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.
³ Department of Atomic Physics, Budapest University of Technology and Economics, H-1521Budapest, Hungary.
⁴ Department of Physical Chemistry and Material Science, University of Szeged, H-6720 Szeged, Aradi Vértanúk tere 1, Hungary.
⁵ Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, Hungary. Electronic address: klaszlo@mail.bme.hu.

PMID: 25441362
DOI: 10.1016/j.jcis.2014.09.045

Abstract

The catalytic performance of multi-walled carbon nanotubes (MWCNTs) with different surface chemistry was studied in the decomposition reaction of H2O2 at various values of pH and temperature. A comparative analysis of experimental and quantum chemical calculation results is given. It has been shown that both the lowest calculated activation energy (∼18.9 kJ/mol) and the highest rate constant correspond to the N-containing CNT. The calculated chemisorption energy values correlate with the operation stability of MWCNTs. Based on the proposed quantum chemical model it was found that the catalytic activity of carbon materials in electron transfer reactions is controlled by their electron donor capability.

Keywords: Functionalized MWCNT; Heterogeneous catalysts; Hydrogen peroxide decomposition; Quantum chemical simulation.