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[{Co3(μ3‐OH)(BTB)2(BPE)2}{Co0.5N(C5H5)}] (Co‐CP) as a coordination polymer for catalyzing oxygen reduction reaction (ORR) has recently been reported to exhibit high ORR performance because of its novel structural characteristics. Nevertheless, the detailed mechanism remains far from enough. Herein, first‐principles study of the ORR process of Co(C6H5CO2)2(C5H5N)2 is carried out, which is the constructed...
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