Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study

© 2018 Elsevier B.V. Currently, metal-based catalysts are commonly used to convert highly toxic gases like NO molecules into less toxic gases, such as N2O molecules through the process of reduction reaction that has a low activation energy (Ea) and high efficiency. Due to the high cost, environmenta...

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Main Authors: Tanabat Mudchimo, Supawadee Namuangruk, Nawee Kungwan, Siriporn Jungsuttiwong
Format: Journal
Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/58396
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-583962018-09-05T04:23:33Z Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study Tanabat Mudchimo Supawadee Namuangruk Nawee Kungwan Siriporn Jungsuttiwong Chemical Engineering © 2018 Elsevier B.V. Currently, metal-based catalysts are commonly used to convert highly toxic gases like NO molecules into less toxic gases, such as N2O molecules through the process of reduction reaction that has a low activation energy (Ea) and high efficiency. Due to the high cost, environmental hazards and limited supply of metal-based catalysts, development of metal-free catalysts that are low cost and environmentally friendly has increased. For this research, NO reduction mechanism using the carbon-doped boron nitride nanosheets (CBNs) as a metal-free catalyst was investigated by density functional theory (DFT). For the NO reduction mechanism, the dimer mechanism pathway was investigated using the following equation: 2NO → N2O + Oad. In addition, the catalytic activity of carbon atom substitution onto BNs for NO reduction was studied. The results showed that the trans-(NO)2structure of CNBNs (D5) is a potentially crucial intermediate with thermodynamically and kinetically favorable, in which the calculated rate-determining step along the most energetically favorable pathway is 0.62 eV. Hence, our results presented here suggest that CNBNs can be a highly active metal-free material in NO removal, which will reduce NO into environmentally friendly gases. 2018-09-05T04:23:33Z 2018-09-05T04:23:33Z 2018-05-05 Journal 0926860X 2-s2.0-85044101397 10.1016/j.apcata.2018.02.025 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85044101397&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/58396
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemical Engineering
spellingShingle Chemical Engineering
Tanabat Mudchimo
Supawadee Namuangruk
Nawee Kungwan
Siriporn Jungsuttiwong
Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study
description © 2018 Elsevier B.V. Currently, metal-based catalysts are commonly used to convert highly toxic gases like NO molecules into less toxic gases, such as N2O molecules through the process of reduction reaction that has a low activation energy (Ea) and high efficiency. Due to the high cost, environmental hazards and limited supply of metal-based catalysts, development of metal-free catalysts that are low cost and environmentally friendly has increased. For this research, NO reduction mechanism using the carbon-doped boron nitride nanosheets (CBNs) as a metal-free catalyst was investigated by density functional theory (DFT). For the NO reduction mechanism, the dimer mechanism pathway was investigated using the following equation: 2NO → N2O + Oad. In addition, the catalytic activity of carbon atom substitution onto BNs for NO reduction was studied. The results showed that the trans-(NO)2structure of CNBNs (D5) is a potentially crucial intermediate with thermodynamically and kinetically favorable, in which the calculated rate-determining step along the most energetically favorable pathway is 0.62 eV. Hence, our results presented here suggest that CNBNs can be a highly active metal-free material in NO removal, which will reduce NO into environmentally friendly gases.
format Journal
author Tanabat Mudchimo
Supawadee Namuangruk
Nawee Kungwan
Siriporn Jungsuttiwong
author_facet Tanabat Mudchimo
Supawadee Namuangruk
Nawee Kungwan
Siriporn Jungsuttiwong
author_sort Tanabat Mudchimo
title Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study
title_short Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study
title_full Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study
title_fullStr Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study
title_full_unstemmed Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study
title_sort carbon-doped boron nitride nanosheet as a promising metal-free catalyst for no reduction: dft mechanistic study
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85044101397&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/58396
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