Here, the capacities of Cr-Si60, Cr-C60 and Cr-Ge60 nanocages of ORR are examined. The mechanisms of ORR on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages as catalysts are investigated. Results indicated that Cr have favorable bonds with Si, C and Ge of Cr-Si60, Cr-C60 and Cr-Ge60 nanocages. The OOH adsorption on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages is more favorite process than O2 dissociation from thermodynamic view point. The *OH formation is rate-determining for ORR on Cr-Si60, Cr-C60 and Cr-Ge60 nanocages. The Cr-Si60, Cr-C60 and Cr-Ge60 have higher catalytic activity for ORR processes than metal-based catalysts and AlN, C, BN, AlP and BP nanocages and AlN, C, BN, Si, Ge, AlP and BP nanotubes. The over-potential of ORR on surfaces of Cr-Si60, Cr-C60 and Cr-Ge60 are lower than metal based catalysts. The Cr-Si60 and Cr-Ge60 nanocages have lower over-potential for ORR than Cr-C60 nanocage. The Cr-Si60 and Cr-Ge60 are proposed as new catalysts for reaction steps of ORR by acceptable performance.
Ziyan Cheng, Liyan You, Chaohong Ma and Tiang Hengo
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