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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]
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Database: Engineering Source
Description
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]
ISSN:13698001
DOI:10.1016/j.mssp.2023.107905