title: Catalytic performance of carbon nanotubes in H2O2 decomposition: experimental and quantum chemical study.
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.
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Katerina
authors.initials: K
authors.lastname: Voitko
authors.affiliation: Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.
authors.forename: Ajna
authors.initials: A
authors.lastname: Tóth
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Evgenij
authors.initials: E
authors.lastname: Demianenko
authors.affiliation: Department of Atomic Physics, Budapest University of Technology and Economics, H-1521Budapest, Hungary.
authors.forename: Gábor
authors.initials: G
authors.lastname: Dobos
authors.affiliation: Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.
authors.forename: Barbara
authors.initials: B
authors.lastname: Berke
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Olga
authors.initials: O
authors.lastname: Bakalinska
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Anatolij
authors.initials: A
authors.lastname: Grebenyuk
authors.affiliation: Department of Physical Chemistry and Material Science, University of Szeged, H-6720 Szeged, Aradi Vértanúk tere 1, Hungary.
authors.forename: Etelka
authors.initials: E
authors.lastname: Tombácz
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Volodymyr
authors.initials: V
authors.lastname: Kuts
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Yurij
authors.initials: Y
authors.lastname: Tarasenko
authors.affiliation: Chuiko Institute of Surface Chemistry of NAS of Ukraine, 17 General Naumov St., Kyiv 03164, Ukraine.
authors.forename: Mykola
authors.initials: M
authors.lastname: Kartel
authors.affiliation: Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H-1521 Budapest, Hungary. Electronic address: klaszlo@mail.bme.hu.
authors.forename: Krisztina
authors.initials: K
authors.lastname: László
keywords: Functionalized MWCNT; Heterogeneous catalysts; Hydrogen peroxide decomposition; Quantum chemical simulation