The dissociation of O₂ and HO₂ are important reactions that occur at the cathode of fuel cells producing H₂O and use platinum as a catalyst. There is a need to replace platinum with less expensive catalysts. Here the possibility of boron nanostructures as catalysts for the reactions is considered using density functional theory. The calculations show that the bond dissociation energies to remove O and OH from O₂ and O₂H bonded to boron nanostructures are less than those necessary to dissociate free O₂ and O₂H indicating that some of the boron nanostructures could be catalysts for the dissociation of O₂ and HO_2.

中文翻译：

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硼纳米结构电催化活性的预测

O ₂和HO ₂的解离是重要的反应，发生在产生H ₂ O的燃料电池阴极上，并使用铂作为催化剂。需要用较便宜的催化剂代替铂。在这里，使用密度泛函理论考虑了硼纳米结构作为反应催化剂的可能性。计算表明，从键合到硼纳米结构的O ₂和O ₂ H中除去O和OH的键解离能小于解离自由O ₂和O ₂ H所必需的键解离能，表明某些硼纳米结构可能是催化剂的催化剂。 O ₂和HO _2的解离