Carbon Dioxide Reduction on Transition Metal Dichalcogenides with Ni and Cu Edge Doping: A Density-Functional Theory Study |
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Authors: | Ronen Kruchinin Prof. Oswaldo Diéguez |
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Affiliation: | Department of Materials Science and Engineering, Tel Aviv University, Ramat Aviv, Tel Aviv, 69978 Israel |
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Abstract: | Transition-metal dichalcogenides (TMDs) have promising properties for their use as catalysts of CO2 reduction to methane via the Sabatier reaction. In this article we use density-functional theory calculations to gain insight into the energetics of this reaction for Mo/W-based and S/Se-based TMDs with non-, Ni- and Cu-doping. We show that sulfur-based TMDs with Ni/Cu doping exhibit better indicators for catalytic performance of the CO2 reduction reaction than non-doped and doped TMDs without active sites. In addition, the role of the transition metal was found to a much smaller influence in the reaction than the role of the chalcogen and dopant atoms, which influence the bonding strength and type, respectively. |
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Keywords: | Density functional calculations Heterogeneous catalysis Reduction Transition metals |
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