Kumar, K., Dhasmana, A., De Leeuw, N.H. orcid.org/0000-0002-8271-0545 et al. (2 more authors) (2025) CO2 activation on metal- and non-metal-doped goldene sheets: A DFT study. Applied Surface Science, 714. 164509. ISSN: 0169-4332
Abstract
Goldene is a novel two-dimensional monolayer (2D) of gold atoms arranged in a hexagonal close-packed crystal lattice. In this study, we have employed density functional theory (DFT) calculations to investigate CO2 activation on doped goldene sheets (G_X, where X represents the dopant). We targeted three distinct categories for the doping process: Alkali metals (AMs = Li, Na, K, and Rb), alkaline earth metals (AEMs = Be, Mg, Ca, and Sr), and non-metals (NMs = C, O, and Se). Our study reveals that Be doping leads to the most robust structure among all considered G_X sheets, with a binding energy (Eb) of −4.73 eV, whereas AEM dopants are found to bind more strongly with goldene compared to AM dopants. No dopant was able to induce a gap between the energy bands, and the goldene preserves its metallic character and flat geometry even after doping. The CO2 molecule adsorbs on AM-doped goldene sheets with a high adsorption energy (Eads) but remains linear after adsorption. However, in the case of AEMs, CO2 chemically adsorbs on the G_Be sheet and becomes activated by bending (136.28°). The presence of NMs (C and O) enhances the chemical activity of goldene towards CO2 conversion.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | This is an author produced version of an article published in Applied Surface Science, made available under the terms of the Creative Commons Attribution License (CC-BY), which permits unrestricted use, distribution and reproduction in any medium, provided the original work is properly cited. |
Keywords: | Goldene, DFT, CO2 Activation, Doping |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 22 Sep 2025 08:44 |
Last Modified: | 22 Sep 2025 08:44 |
Status: | Published |
Publisher: | Elsevier |
Identification Number: | 10.1016/j.apsusc.2025.164509 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:231171 |