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DFT optimised structures used for the paper "Improving the Activity of M-N4 Catalysts for the Oxygen Reduction Reaction by Electrolyte Adsorption". There is a separate database for structures with Cr, Mn, Fe and Co as the central metal atom in the M-N4 motif, and one with the molecular references. The structures can be retrieved using the Atomic Simulation Environment (ASE).
DFT, Electrocatalysis, Oxygen reduction reaction
DFT, Electrocatalysis, Oxygen reduction reaction
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