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Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study.

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Title: Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study.
Authors: Zhang, Jiao1 (AUTHOR), Cui, Li-ying1 (AUTHOR), Xie, Ying1 (AUTHOR), Wang, Zhe1 (AUTHOR), Zhang, Yan-chang1 (AUTHOR), Yang, Lin2 (AUTHOR), Zheng, Bing1 (AUTHOR) zhengbing0106@163.com
Source: Applied Surface Science. Nov2024, Vol. 675, pN.PAG-N.PAG. 1p.
Subjects: Carbon monoxide detectors, Metalwork, Molecular dynamics, Biphenylene, Carbon monoxide
Abstract: [Display omitted] • Equilibrium CO-adsorbed M–BP configurations are identified by employing DFT embedded semi-automated workflow. • Significant densities of state change upon CO adsorption in M–BP confirms its promising potential for CO detection. • Zn-BP2 could be highly sensitive work function-type sensor for high-temperature CO detection. Our study examines the CO detection capabilities of pristine biphenylene (BP) and transition-metal-doped BP (M–BP x , x = 1 or 2), a novel two-dimensional nano-carbon material. Despite BP's potential in toxic gas detection, its low CO adsorption energy (E ads) of 0.134 eV limits its application. Utilizing a combined strategy of high-throughput computational screening and DFT technique, we accurately identified the ground state configurations of CO-adsorbed M–BP x (M = Sc, Ti, Fe, Co, Ni, and Zn) and confirmed M doping significantly boosts BP's CO adsorption ability, with E ads values ranging from 2.809 to 8.206 eV. This improvement is supported by ab initio molecular dynamics simulations and ionic d-p bonding interactions observed in electron localization functions, densities of state (DOS), and bond population analysis. Additionally, CO adsorption induces notable DOS changes in the M–BP x systems, validating the potential of M–BP x as suitable materials for CO detection. Notably, Zn-BP2 show notable work function shift after CO adsorption (0.36 eV), outperforming pristine BP's 0.30 eV shift, and favorable recovery time (8.940 s). These shifts underscore the potential of Zn-BP2 for work function-based high-temperature CO sensor, marking it as a promising material for sensitive CO detection. [ABSTRACT FROM AUTHOR]
Copyright of Applied Surface Science is the property of Elsevier B.V. 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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DbLabel: Engineering Source
An: 179273944
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  Label: Title
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  Data: Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study.
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  Data: <searchLink fieldCode="AR" term="%22Zhang%2C+Jiao%22">Zhang, Jiao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cui%2C+Li-ying%22">Cui, Li-ying</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xie%2C+Ying%22">Xie, Ying</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Wang%2C+Zhe%22">Wang, Zhe</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Yan-chang%22">Zhang, Yan-chang</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Lin%22">Yang, Lin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zheng%2C+Bing%22">Zheng, Bing</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> zhengbing0106@163.com</i>
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  Data: <searchLink fieldCode="DE" term="%22Carbon+monoxide+detectors%22">Carbon monoxide detectors</searchLink><br /><searchLink fieldCode="DE" term="%22Metalwork%22">Metalwork</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Biphenylene%22">Biphenylene</searchLink><br /><searchLink fieldCode="DE" term="%22Carbon+monoxide%22">Carbon monoxide</searchLink>
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  Data: [Display omitted] • Equilibrium CO-adsorbed M–BP configurations are identified by employing DFT embedded semi-automated workflow. • Significant densities of state change upon CO adsorption in M–BP confirms its promising potential for CO detection. • Zn-BP2 could be highly sensitive work function-type sensor for high-temperature CO detection. Our study examines the CO detection capabilities of pristine biphenylene (BP) and transition-metal-doped BP (M–BP x , x = 1 or 2), a novel two-dimensional nano-carbon material. Despite BP's potential in toxic gas detection, its low CO adsorption energy (E ads) of 0.134 eV limits its application. Utilizing a combined strategy of high-throughput computational screening and DFT technique, we accurately identified the ground state configurations of CO-adsorbed M–BP x (M = Sc, Ti, Fe, Co, Ni, and Zn) and confirmed M doping significantly boosts BP's CO adsorption ability, with E ads values ranging from 2.809 to 8.206 eV. This improvement is supported by ab initio molecular dynamics simulations and ionic d-p bonding interactions observed in electron localization functions, densities of state (DOS), and bond population analysis. Additionally, CO adsorption induces notable DOS changes in the M–BP x systems, validating the potential of M–BP x as suitable materials for CO detection. Notably, Zn-BP2 show notable work function shift after CO adsorption (0.36 eV), outperforming pristine BP's 0.30 eV shift, and favorable recovery time (8.940 s). These shifts underscore the potential of Zn-BP2 for work function-based high-temperature CO sensor, marking it as a promising material for sensitive CO detection. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Applied Surface Science is the property of Elsevier B.V. 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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      – Type: doi
        Value: 10.1016/j.apsusc.2024.160935
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      – Code: eng
        Text: English
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        StartPage: N.PAG
    Subjects:
      – SubjectFull: Carbon monoxide detectors
        Type: general
      – SubjectFull: Metalwork
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Biphenylene
        Type: general
      – SubjectFull: Carbon monoxide
        Type: general
    Titles:
      – TitleFull: Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study.
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            NameFull: Zhang, Jiao
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            NameFull: Cui, Li-ying
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              Text: Nov2024
              Type: published
              Y: 2024
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