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/6653943832/46561
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-465612018-04-25T07:33:43Z Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight Anchalee Junkaew Jittima Meeprasert Bavornpon Jansang Nawee Kungwan Supawadee Namuangruk Chemistry Agricultural and Biological Sciences © 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 NO 2 as a product. The first step can proceed through competitive Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms presenting the low activation barriers (E a ) 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 E a 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 O 2 system, CrPc converts NO to N 2 via a dimer (NO) 2 mechanism whereas in the excess O 2 system, it oxidizes NO to NO 2 easily. Both reaction systems required very low E a values, thus this low cost CrPc catalyst could be a candidate for NO treatment at room temperature. 2018-04-25T06:56:36Z 2018-04-25T06:56:36Z 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/6653943832/46561
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemistry
Agricultural and Biological Sciences
spellingShingle Chemistry
Agricultural and Biological Sciences
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 NO 2 as a product. The first step can proceed through competitive Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms presenting the low activation barriers (E a ) 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 E a 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 O 2 system, CrPc converts NO to N 2 via a dimer (NO) 2 mechanism whereas in the excess O 2 system, it oxidizes NO to NO 2 easily. Both reaction systems required very low E a values, 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/6653943832/46561
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