Center for Materials Engineering

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Browsing Center for Materials Engineering by Subject "Carbon dioxide"

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    Enhancing the Catalytic performance of CuS for C2+ products from CO2 Reduction via Zn Doping, Vacancy Defects and Facet Engineering
    (Addis Ababa University, 2025-03) Meseret Kebede Demisse; Georgis Alene
    Through doping, defect engineering, and facet engineering, this study explores methods to improve the catalytic performance of copper sulfide (CuS) for the electrochemical reduction of carbon dioxide (CO2) into C2+ products. We examine the impact of different changes on the electronic structure and catalytic activity of CuS using density functional theory (DFT) simulations. To maximize active sites for CO2 adsorption and conversion, facet engineering, zinc (Zn) doping and creating Cu vacancies in the CuS structure are being investigated. As per the study, certain configurations on the CuS(110) surface, like the End-on and Side-on orientations, show significantly lower adsorption energies, suggesting more advantageous reaction pathways for CO2 reduction. The results demonstrate that Zn-doped CuS(110) surface both one Cu replaced by one Zn and one S replaced by one Zn and Cu vacancy sites on CuS(110) surface End-on for the surface physio and Side-on for the Surface physio orientations, show significantly lower adsorption energies, suggesting more advantageous reaction pathways for CO2 reduction and change the CO2RR performance of Cu-based catalysts and enhance catalytic activity by simplifying CO2 activation and improving selectivity for C2+ products. So from this result End-on for the surface physio and Side-on for the Surface physio orientations or active site is preferable for carbon dioxide reduction reaction. Additionally, it is shown that facet engineering is important in determining the reactivity of CuS, with some facets outperforming others. This work provides crucial insights into the design of efficient CuS-based catalysts for CO2 conversion, highlighting the potential for structural changes to result in enhanced catalytic efficiency and selectivity in sustainable energy applications.