Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study
Perfect boron nitride (BN) nanotubes are chemically inert, and hardly considered as catalysts. Nevertheless, metal wire encapsulated BN nanotubes show extraordinarily high chemical activity. We report nickel (Ni) nanowire encapsulated BN(8.0) and BN(9.0) nanotubes toward O2 activation and CO oxidiza...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2022-01-01
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| Series: | Frontiers in Chemical Engineering |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fceng.2021.807510/full |
| _version_ | 1798021002081337344 |
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| author | Keke Mao Haifeng Lv Xiuling Li Jiajia Cai |
| author_facet | Keke Mao Haifeng Lv Xiuling Li Jiajia Cai |
| author_sort | Keke Mao |
| collection | DOAJ |
| description | Perfect boron nitride (BN) nanotubes are chemically inert, and hardly considered as catalysts. Nevertheless, metal wire encapsulated BN nanotubes show extraordinarily high chemical activity. We report nickel (Ni) nanowire encapsulated BN(8.0) and BN(9.0) nanotubes toward O2 activation and CO oxidization on the basis of first-principles calculations. Our results suggest that Ni wire encapsulated BN(8.0) and BN(9.0) nanotubes can easily adsorb and activate O2 molecules to form peroxo or superoxo species exothermically. Meanwhile, superoxo species are ready to react with CO molecules forming OCOO intermediate state and finally yielding CO2 molecules. Meanwhile, the rate-limiting step barrier is only 0.637 eV, implying excellent performance for CO oxidation on Ni nanowire encapsulated BN nanotubes. Furthermore, encapsulation of nickel wire improves the catalytic activity of BN nanotubes by facilitating electron transfer from Ni wire to BN nanotubes, which facilitates the adsorption of highly electronegative O2 molecules and subsequent CO oxidation. This study provides a practical and efficient strategy for activating O2 on a metal encapsulated BN nanotube toward CO oxidation. |
| first_indexed | 2024-04-11T17:06:53Z |
| format | Article |
| id | doaj.art-401638aaace0420cbf74e7d96473e6cc |
| institution | Directory Open Access Journal |
| issn | 2673-2718 |
| language | English |
| last_indexed | 2024-04-11T17:06:53Z |
| publishDate | 2022-01-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemical Engineering |
| spelling | doaj.art-401638aaace0420cbf74e7d96473e6cc2022-12-22T04:13:01ZengFrontiers Media S.A.Frontiers in Chemical Engineering2673-27182022-01-01310.3389/fceng.2021.807510807510Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical StudyKeke Mao0Haifeng Lv1Xiuling Li2Jiajia Cai3School of Energy and Environment Science, Anhui University of Technology, Maanshan, ChinaSchool of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei, ChinaSchool of Physical Science and Technology, Nanjing Normal University, Nanjing, ChinaSchool of Energy and Environment Science, Anhui University of Technology, Maanshan, ChinaPerfect boron nitride (BN) nanotubes are chemically inert, and hardly considered as catalysts. Nevertheless, metal wire encapsulated BN nanotubes show extraordinarily high chemical activity. We report nickel (Ni) nanowire encapsulated BN(8.0) and BN(9.0) nanotubes toward O2 activation and CO oxidization on the basis of first-principles calculations. Our results suggest that Ni wire encapsulated BN(8.0) and BN(9.0) nanotubes can easily adsorb and activate O2 molecules to form peroxo or superoxo species exothermically. Meanwhile, superoxo species are ready to react with CO molecules forming OCOO intermediate state and finally yielding CO2 molecules. Meanwhile, the rate-limiting step barrier is only 0.637 eV, implying excellent performance for CO oxidation on Ni nanowire encapsulated BN nanotubes. Furthermore, encapsulation of nickel wire improves the catalytic activity of BN nanotubes by facilitating electron transfer from Ni wire to BN nanotubes, which facilitates the adsorption of highly electronegative O2 molecules and subsequent CO oxidation. This study provides a practical and efficient strategy for activating O2 on a metal encapsulated BN nanotube toward CO oxidation.https://www.frontiersin.org/articles/10.3389/fceng.2021.807510/fullboron nitride nanotubesDFTCO oxidationO2 activationcatalytic activity |
| spellingShingle | Keke Mao Haifeng Lv Xiuling Li Jiajia Cai Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study Frontiers in Chemical Engineering boron nitride nanotubes DFT CO oxidation O2 activation catalytic activity |
| title | Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study |
| title_full | Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study |
| title_fullStr | Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study |
| title_full_unstemmed | Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study |
| title_short | Enhanced Catalytic Activity of Boron Nitride Nanotubes by Encapsulation of Nickel Wire Toward O2 Activation and CO Oxidation: A Theoretical Study |
| title_sort | enhanced catalytic activity of boron nitride nanotubes by encapsulation of nickel wire toward o2 activation and co oxidation a theoretical study |
| topic | boron nitride nanotubes DFT CO oxidation O2 activation catalytic activity |
| url | https://www.frontiersin.org/articles/10.3389/fceng.2021.807510/full |
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