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

© The Royal Society of Chemistry. 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 whic...

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Main Authors: Anchalee Junkaew, Jittima Meeprasert, Bavornpon Jansang, Nawee Kungwan, Supawadee Namuangruk
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/56947
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-569472018-09-05T03:33:53Z Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight Anchalee Junkaew Jittima Meeprasert Bavornpon Jansang Nawee Kungwan Supawadee Namuangruk Chemical Engineering Chemistry © The Royal Society of Chemistry. 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 NO2as 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 Eaof 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 O2system, CrPc converts NO to N2via a dimer (NO)2mechanism whereas in the excess O2system, it oxidizes NO to NO2easily. Both reaction systems required very low Eavalues, thus this low cost CrPc catalyst could be a candidate for NO treatment at room temperature. 2018-09-05T03:32:17Z 2018-09-05T03:32:17Z 2017-01-01 Journal 20462069 2-s2.0-85011086347 10.1039/c7ra00525c https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85011086347&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/56947
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemical Engineering
Chemistry
spellingShingle Chemical Engineering
Chemistry
Anchalee Junkaew
Jittima Meeprasert
Bavornpon Jansang
Nawee Kungwan
Supawadee Namuangruk
Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight
description © The Royal Society of Chemistry. 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 NO2as 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 Eaof 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 O2system, CrPc converts NO to N2via a dimer (NO)2mechanism whereas in the excess O2system, it oxidizes NO to NO2easily. Both reaction systems required very low Eavalues, thus this low cost CrPc catalyst could be a candidate for NO treatment at room temperature.
format Journal
author Anchalee Junkaew
Jittima Meeprasert
Bavornpon Jansang
Nawee Kungwan
Supawadee Namuangruk
author_facet Anchalee Junkaew
Jittima Meeprasert
Bavornpon Jansang
Nawee Kungwan
Supawadee Namuangruk
author_sort Anchalee Junkaew
title Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight
title_short Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight
title_full Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight
title_fullStr Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight
title_full_unstemmed Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight
title_sort mechanistic study of no oxidation on cr-phthalocyanine: theoretical insight
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85011086347&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/56947
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