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Dual activation and C-C coupling on single atom catalyst for CO₂ photoreduction
An excellent single-atomic photocatalyst, Ti@C₄N₃, is theoretically found to effectively convert CO₂ to C₂H₆ by density functional theory (DFT) calculations and non-adiabatic... -
Oxygen reduction reaction on single-atom catalysts from density functional th...
We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the...
