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Stepwise Oxidation Mechanisms of h‐BN: Effect of Zigzag Edge and Armchair Edge.

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Title: Stepwise Oxidation Mechanisms of h‐BN: Effect of Zigzag Edge and Armchair Edge.
Authors: Hu, Yanqiu1 (AUTHOR), Liu, Xingli1 (AUTHOR), Chen, Jiagang1 (AUTHOR), Huang, Liang1 (AUTHOR) huangliang1986@wust.edu.cn, Zhang, Haijun1 (AUTHOR) zhanghaijun@wust.edu.cn, Zhang, Shaowei2 (AUTHOR), Dong, Zhijun3 (AUTHOR)
Source: Journal of the American Ceramic Society. May2026, Vol. 109 Issue 5, p1-11. 11p.
Subjects: Oxidation, Edges (Geometry), Chemical stability, Boron nitride, Activation energy, Density functional theory, Thermal stability
Abstract: Hexagonal boron nitride (h‐BN) exhibits exceptional thermal stability and chemical inertness, enabling versatile applications in harsh environments. However, under high‐temperature conditions, h‐BN undergoes oxidation, leading to material degradation and limiting its practical utility. This study investigates the oxidation mechanisms of h‐BN using density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level with the Perdew–Burke–Ernzerhof (PBE) functional. The results reveal that O2 molecules dissociate more readily at Zigzag edges of h‐BN with a low activation energy of 0.04 eV, while at the Armchair edges, this dissociation requires a higher activation energy of 0.60 eV. The stepwise oxidation of Zigzag‐BN and Armchair‐BN reveals that the oxidation primarily proceeds through continuous oxidation in Zigzag‐BN that disrupts planar structure and breaks the six‐membered BN rings, whereas the continuous oxidation mainly targets the six‐membered BN rings in Armchair‐BN. Once oxygen adsorbs and weakens the B─N bonds, N atoms removal becomes energetically more favorable. The oxidation products exhibit distinct structural features: Zigzag edges generate ring‐island B2O3, whereas Armchair edges produce chain‐like B2O3. These findings provide fundamental atomic‐level insights into the intrinsic oxidation and edge‐specific reactivity of h‐BN, establishing a theoretical foundation for future defect control and selective passivation strategies against high‐temperature oxidation. [ABSTRACT FROM AUTHOR]
Copyright of Journal of the American Ceramic Society is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 194051038
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Stepwise Oxidation Mechanisms of h‐BN: Effect of Zigzag Edge and Armchair Edge.
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  Data: <searchLink fieldCode="AR" term="%22Hu%2C+Yanqiu%22">Hu, Yanqiu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Xingli%22">Liu, Xingli</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Jiagang%22">Chen, Jiagang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Liang%22">Huang, Liang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> huangliang1986@wust.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Haijun%22">Zhang, Haijun</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> zhanghaijun@wust.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Zhang%2C+Shaowei%22">Zhang, Shaowei</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dong%2C+Zhijun%22">Dong, Zhijun</searchLink><relatesTo>3</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+the+American+Ceramic+Society%22">Journal of the American Ceramic Society</searchLink>. May2026, Vol. 109 Issue 5, p1-11. 11p.
– Name: Subject
  Label: Subjects
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  Data: <searchLink fieldCode="DE" term="%22Oxidation%22">Oxidation</searchLink><br /><searchLink fieldCode="DE" term="%22Edges+%28Geometry%29%22">Edges (Geometry)</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink><br /><searchLink fieldCode="DE" term="%22Boron+nitride%22">Boron nitride</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+stability%22">Thermal stability</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Hexagonal boron nitride (h‐BN) exhibits exceptional thermal stability and chemical inertness, enabling versatile applications in harsh environments. However, under high‐temperature conditions, h‐BN undergoes oxidation, leading to material degradation and limiting its practical utility. This study investigates the oxidation mechanisms of h‐BN using density functional theory (DFT) calculations at the generalized gradient approximation (GGA) level with the Perdew–Burke–Ernzerhof (PBE) functional. The results reveal that O2 molecules dissociate more readily at Zigzag edges of h‐BN with a low activation energy of 0.04 eV, while at the Armchair edges, this dissociation requires a higher activation energy of 0.60 eV. The stepwise oxidation of Zigzag‐BN and Armchair‐BN reveals that the oxidation primarily proceeds through continuous oxidation in Zigzag‐BN that disrupts planar structure and breaks the six‐membered BN rings, whereas the continuous oxidation mainly targets the six‐membered BN rings in Armchair‐BN. Once oxygen adsorbs and weakens the B─N bonds, N atoms removal becomes energetically more favorable. The oxidation products exhibit distinct structural features: Zigzag edges generate ring‐island B2O3, whereas Armchair edges produce chain‐like B2O3. These findings provide fundamental atomic‐level insights into the intrinsic oxidation and edge‐specific reactivity of h‐BN, establishing a theoretical foundation for future defect control and selective passivation strategies against high‐temperature oxidation. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of the American Ceramic Society is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1111/jace.70764
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      – Code: eng
        Text: English
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        PageCount: 11
        StartPage: 1
    Subjects:
      – SubjectFull: Oxidation
        Type: general
      – SubjectFull: Edges (Geometry)
        Type: general
      – SubjectFull: Chemical stability
        Type: general
      – SubjectFull: Boron nitride
        Type: general
      – SubjectFull: Activation energy
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Thermal stability
        Type: general
    Titles:
      – TitleFull: Stepwise Oxidation Mechanisms of h‐BN: Effect of Zigzag Edge and Armchair Edge.
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          Name:
            NameFull: Hu, Yanqiu
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            NameFull: Liu, Xingli
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            NameFull: Chen, Jiagang
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            NameFull: Huang, Liang
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            NameFull: Zhang, Haijun
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            NameFull: Zhang, Shaowei
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            NameFull: Dong, Zhijun
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            – D: 01
              M: 05
              Text: May2026
              Type: published
              Y: 2026
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              Value: 109
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            – TitleFull: Journal of the American Ceramic Society
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