Negatively charged boron nitride nanosheets as a potential metal-free electrocatalyst for the oxygen reduction reaction: a computational study†,New Journal of Chemistry

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Negatively charged boron nitride nanosheets as a potential metal-free electrocatalyst for the oxygen reduction reaction: a computational study†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2018-06-20 00:00:00 , DOI: 10.1039/c8nj01228h
Xin Wen _{1,

2,

3} , Yongcheng Wang _{1,

2,

3} , Jingxiang Zhao _{1,

3,

4,

5}

Affiliation

The high cost and poor stability in electrochemical environments of the Pt-based catalysts conventionally employed in the oxygen reduction reaction (ORR) have hindered the large-scale commercialization of fuel cells. Therefore, high-activity, low-cost, and stable metal-free catalysts to replace Pt-based catalysts are desirable. Herein, by means of density functional theory (DFT) computations, we explored the possibility of employing negatively charged boron nitride (BN) nanosheets, which are easy to fabricate, as an ORR electrocatalyst. The results show that O₂ can be strongly chemisorbed onto the charged BN nanosheet, which is an essential step in initiating the reaction sequence. The calculated activation energies and reaction energies of each ORR step indicated that the ORR can easily occur via a direct four-electron pathway to form two H₂O molecules, in which the rate-determining step was OOH* + H⁺ + e⁻ → 2OH*, with an activation energy of 0.561 eV, and the computed limiting potential was about 0.676 V. These results demonstrate that negatively charged BN nanosheet a promising metal-free ORR electrocatalyst with high efficiency.

中文翻译：

带负电的氮化硼纳米片作为氧还原反应的潜在无金属电催化剂：计算研究†

氧还原反应（ORR）中常规使用的Pt基催化剂的高成本和在电化学环境中的较差稳定性阻碍了燃料电池的大规模商业化。因此，需要高活性，低成本和稳定的不含金属的催化剂来代替基于Pt的催化剂。本文中，通过密度泛函理论（DFT）计算，我们探索了将易于制造的带负电荷的氮化硼（BN）纳米片用作ORR电催化剂的可能性。结果表明，O ₂可以被强烈化学吸附到带电的BN纳米片上，这是启动反应序列的重要步骤。计算出的每个ORR步骤的活化能和反应能表明ORR可以很容易地通过直接四电子通路，以形成两个H ₂水分子，其中，所述速率决定步骤是OOH * + H ⁺ + E ^- →2OH *，与0.561伏特的激活能，并计算出的限制电势为约0.676 V.这些结果表明，带负电的BN纳米片是一种有希望的高效无金属ORR电催化剂。

更新日期：2018-06-20

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