Jamaati, M., Torkashvand, M., Sarabadani Tafreshi, S. et al. (1 more author) (Cover date: September-2 2023) A review of theoretical studies on carbon monoxide hydrogenation via Fischer-Tropsch synthesis over transition metals. Molecules, 28 (18). 6525. ISSN 1420-3049
Abstract
The increasing demand for clean fuels and sustainable products has attracted much interest in the development of active and selective catalysts for CO conversion to desirable products. This review maps the theoretical progress of the different facets of most commercial catalysts, including Co, Fe, Ni, Rh, and Ru. All relevant elementary steps involving CO dissociation and hydrogenation and their dependence on surface structure, surface coverage, temperature, and pressure are considered. The dominant Fischer–Tropsch synthesis mechanism is also explored, including the sensitivity to the structure of H-assisted CO dissociation and direct CO dissociation. Low-coordinated step sites are shown to enhance catalytic activity and suppress methane formation. The hydrogen adsorption and CO dissociation mechanisms are highly dependent on the surface coverage, in which hydrogen adsorption increases, and the CO insertion mechanism becomes more favorable at high coverages. It is revealed that the chain-growth probability and product selectivity are affected by the type of catalyst and its structure as well as the applied temperature and pressure.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). |
Keywords: | Fischer-Tropsch synthesis; DFT; carbon monoxide; transition metals; cobalt |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 09 Oct 2023 14:57 |
Last Modified: | 09 Oct 2023 14:57 |
Published Version: | https://www.mdpi.com/1420-3049/28/18/6525 |
Status: | Published |
Publisher: | MDPI AG |
Identification Number: | 10.3390/molecules28186525 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:202868 |