Boron Nitride Nanocages as High Activity Electrocatalysts for Oxygen Reduction Reaction: Synergistic Catalysis by Dual Active Sites

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• 作者：Xin Chen ; Junbo Chang ; Huijun Yan ; Dingguo Xia
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：December 29, 2016
• 年：2016
• 卷：120
• 期：51
• 页码：28912-28916
• 全文大小：322K
• ISSN：1932-7455

文摘

The oxygen reduction reaction (ORR) catalytic mechanism and activity on B₁₂N₁₂ and B₆₀N₆₀ nanocages were investigated in detail by density functional theory methods. The calculated results indicate that all the adsorption energies of ORR intermediates on B₁₂N₁₂ are close to those known for the Pt(111) catalyst, implying that it can be an effective catalyst for the ORR, with catalytic properties similar to Pt. A relative energy profile suggests that the ORR process could spontaneously take place on the studied two BN nanocages, with a four-electron reduction mechanism. More importantly, during the entire reduction process, the BN nanocages can provide dual-catalytic sites, especially in the second and third H transfer step, further accelerating the ORR pathways. Thus, the synergistic catalytic effect between B and N atoms is demonstrated to be considerable in BN nanocages.