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DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))

The Cr-carbon nanotubes and Cr-boron nitride nanotubesas novel catalysts were used to find out the details of mechanisms of CN oxidation. The oxidation of CN molecule can process via Cr-CNT and Cr-BNNT catalysts through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The CN molecule j...

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Main Authors: Ashraf, Muhammmad Aqeel, Liu, Zhenling, Najafi, Meysam
Format: Article
Published: Springer Verlag 2020
Subjects:
QC Physics
QD Chemistry
Online Access:http://eprints.um.edu.my/36833/
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spelling my.um.eprints.368332023-10-05T02:04:11Z http://eprints.um.edu.my/36833/ DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0)) Ashraf, Muhammmad Aqeel Liu, Zhenling Najafi, Meysam QC Physics QD Chemistry The Cr-carbon nanotubes and Cr-boron nitride nanotubesas novel catalysts were used to find out the details of mechanisms of CN oxidation. The oxidation of CN molecule can process via Cr-CNT and Cr-BNNT catalysts through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The CN molecule joins to Cr atom and Cr-surface- and Cr-surface-O* are created as important intermediate structures with low barrier energies. The cis-Cr-surface-OCNO* complex according to ER mechanisms more stable than four-elements-ring complex in LH mechanism, approximately 0.09 and 0.11 eV, respectively. In LH pathway, total activity was bounded by irretrievable adsorption of OCN molecules in Cr atom of Cr-CNT and Cr-BNNT. In ER pathway, two OCN molecules are released at normal temperature. The catalytic capabilities of Cr-CNT and Cr-BNNT to oxidation of CN molecule were demonstrated in this study. Springer Verlag 2020-03 Article PeerReviewed Ashraf, Muhammmad Aqeel and Liu, Zhenling and Najafi, Meysam (2020) DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0)). Russian Journal of Physical Chemistry B, 14 (2). pp. 217-221. ISSN 1990-7931, DOI https://doi.org/10.1134/S1990793120020189 <https://doi.org/10.1134/S1990793120020189>. 10.1134/S1990793120020189
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QC Physics
QD Chemistry
spellingShingle QC Physics
QD Chemistry
Ashraf, Muhammmad Aqeel
Liu, Zhenling
Najafi, Meysam
DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))
description The Cr-carbon nanotubes and Cr-boron nitride nanotubesas novel catalysts were used to find out the details of mechanisms of CN oxidation. The oxidation of CN molecule can process via Cr-CNT and Cr-BNNT catalysts through the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms. The CN molecule joins to Cr atom and Cr-surface- and Cr-surface-O* are created as important intermediate structures with low barrier energies. The cis-Cr-surface-OCNO* complex according to ER mechanisms more stable than four-elements-ring complex in LH mechanism, approximately 0.09 and 0.11 eV, respectively. In LH pathway, total activity was bounded by irretrievable adsorption of OCN molecules in Cr atom of Cr-CNT and Cr-BNNT. In ER pathway, two OCN molecules are released at normal temperature. The catalytic capabilities of Cr-CNT and Cr-BNNT to oxidation of CN molecule were demonstrated in this study.
format Article
author Ashraf, Muhammmad Aqeel
Liu, Zhenling
Najafi, Meysam
author_facet Ashraf, Muhammmad Aqeel
Liu, Zhenling
Najafi, Meysam
author_sort Ashraf, Muhammmad Aqeel
title DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))
title_short DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))
title_full DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))
title_fullStr DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))
title_full_unstemmed DFT study of CN oxidation (CN+1/2O(2) -> OCN) on the surfaces of chromium-doped nanotubes (Cr-CNT (8, 0) and Cr-BNNT (8,0))
title_sort dft study of cn oxidation (cn+1/2o(2) -> ocn) on the surfaces of chromium-doped nanotubes (cr-cnt (8, 0) and cr-bnnt (8,0))
publisher Springer Verlag
publishDate 2020
url http://eprints.um.edu.my/36833/
_version_ 1781704502864248832
score 13.160551

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