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Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst.

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Title: Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst.
Authors: Ul Ain, Qurat1 (AUTHOR), Hashmi, Muhammad Ali1 (AUTHOR) muhammad.hashmi@ue.edu.pk, Ayub, Amna2 (AUTHOR), Lakhani, Ahmed3 (AUTHOR), Ayub, Khurshid4 (AUTHOR)
Source: Materials Science in Semiconductor Processing. Jan2024, Vol. 169, pN.PAG-N.PAG. 1p.
Subjects: Catalysts, Atoms, Charge transfer, Transition metals, Coordinate covalent bond, Catalysis
Abstract: One of the effective methods for the abatement of CO is oxidation. Over the past 15–20 years, transition metal corroles have been introduced as a new approach to coordination chemistry for catalysis. Herein, we performed a DFT study to examine the catalytic potential of Mn-Corrole for CO oxidation. To achieve the maximum efficiency of the catalyst, a single-atom catalyst (SAC) is used. Mn atom supported by the macrocycle called corrole resulting in Mn-Corrole. Based on the E ads (adsorption energy) results, the only possible mechanism (i.e. Eley Rideal mechanism) is studied. Optimizing the initial, transition, and final states of the reaction produces an energy profile that helps to examine the E a (Activation energy) of this reaction. Further charge transfer analysis of Mn-Corrole and ER mechanism was analyzed. The weak interactions between reactants and products are examined through NCI (Non-covalent interaction) analysis. This study will further pave the path for using macrocycles for catalytic applications. [Display omitted] [ABSTRACT FROM AUTHOR]
Copyright of Materials Science in Semiconductor Processing is the property of Pergamon Press - An Imprint of Elsevier Science 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: 173532366
AccessLevel: 6
PubType: Academic Journal
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  Data: Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst.
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  Data: <searchLink fieldCode="AR" term="%22Ul+Ain%2C+Qurat%22">Ul Ain, Qurat</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Hashmi%2C+Muhammad+Ali%22">Hashmi, Muhammad Ali</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> muhammad.hashmi@ue.edu.pk</i><br /><searchLink fieldCode="AR" term="%22Ayub%2C+Amna%22">Ayub, Amna</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lakhani%2C+Ahmed%22">Lakhani, Ahmed</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ayub%2C+Khurshid%22">Ayub, Khurshid</searchLink><relatesTo>4</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Materials+Science+in+Semiconductor+Processing%22">Materials Science in Semiconductor Processing</searchLink>. Jan2024, Vol. 169, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Catalysts%22">Catalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Atoms%22">Atoms</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+transfer%22">Charge transfer</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metals%22">Transition metals</searchLink><br /><searchLink fieldCode="DE" term="%22Coordinate+covalent+bond%22">Coordinate covalent bond</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: One of the effective methods for the abatement of CO is oxidation. Over the past 15–20 years, transition metal corroles have been introduced as a new approach to coordination chemistry for catalysis. Herein, we performed a DFT study to examine the catalytic potential of Mn-Corrole for CO oxidation. To achieve the maximum efficiency of the catalyst, a single-atom catalyst (SAC) is used. Mn atom supported by the macrocycle called corrole resulting in Mn-Corrole. Based on the E ads (adsorption energy) results, the only possible mechanism (i.e. Eley Rideal mechanism) is studied. Optimizing the initial, transition, and final states of the reaction produces an energy profile that helps to examine the E a (Activation energy) of this reaction. Further charge transfer analysis of Mn-Corrole and ER mechanism was analyzed. The weak interactions between reactants and products are examined through NCI (Non-covalent interaction) analysis. This study will further pave the path for using macrocycles for catalytic applications. [Display omitted] [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials Science in Semiconductor Processing is the property of Pergamon Press - An Imprint of Elsevier Science 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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      – Type: doi
        Value: 10.1016/j.mssp.2023.107905
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      – Code: eng
        Text: English
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        PageCount: 1
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        Type: general
      – SubjectFull: Atoms
        Type: general
      – SubjectFull: Charge transfer
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      – SubjectFull: Transition metals
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      – SubjectFull: Coordinate covalent bond
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      – SubjectFull: Catalysis
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      – TitleFull: Theoretical investigation of the CO oxidation mechanism over Mn-corrole as a Single Atom Catalyst.
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            NameFull: Ul Ain, Qurat
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              Text: Jan2024
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              Y: 2024
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