Issue 15, 2017

Mechanistic study of NO oxidation on Cr–phthalocyanine: theoretical insight

Abstract

The reaction mechanisms of NO oxidation on chromium–phthalocyanine (CrPc) were elucidated using density functional theory calculations and compared with NO reduction. The results reveal that the reaction of NO oxidation on CrPc is a two-consecutive step pathway which produces NO2 as a product. The first step can proceed through competitive Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms presenting the low activation barriers (Ea) in a range of 0.1 to 0.5 eV with exothermic aspects. Moreover, the ER mechanism is found to be more feasible. In the second step, the reaction requires an Ea of 0.32 eV, which is considered as the rate determining step of the overall reaction. By comparing both NO oxidation and reduction, the results reveal that in the low O2 system, CrPc converts NO to N2 via a dimer (NO)2 mechanism whereas in the excess O2 system, it oxidizes NO to NO2 easily. Both reaction systems required very low Ea values, thus this low cost CrPc catalyst could be a candidate for NO treatment at room temperature.

Graphical abstract: Mechanistic study of NO oxidation on Cr–phthalocyanine: theoretical insight

Article information

Article type
Paper
Submitted
13 Janv. 2017
Accepted
23 Janv. 2017
First published
30 Janv. 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 8858-8865

Mechanistic study of NO oxidation on Cr–phthalocyanine: theoretical insight

A. Junkaew, J. Meeprasert, B. Jansang, N. Kungwan and S. Namuangruk, RSC Adv., 2017, 7, 8858 DOI: 10.1039/C7RA00525C

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