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Carbon Dioxide Reduction on Transition Metal Dichalcogenides with Ni and Cu Edge Doping: A Density-Functional Theory Study

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Summary: Through density functional theory (DFT) calculations, pathways of CO2 reduction on two-dimensional (2D) MoSe2 doped transition metals (Fe, Co, Ni and Cu) were explored. It was found that Cu doped MoSe2 has excellent performance for methane (CH4) production with lower limiting potentials, providing guidance for further CO2 reduction reaction catalyst design at an atomic level.

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