Boron-doped graphene as a promising electrocatalyst for NO electrochemical reduction: a computational study†,New Journal of Chemistry

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Boron-doped graphene as a promising electrocatalyst for NO electrochemical reduction: a computational study†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2018-08-31 00:00:00 , DOI: 10.1039/c8nj03279c
Shuang Ji _{1,

2,

3,

4} , Jingxiang Zhao _{1,

2,

3,

4,

5}

Affiliation

The NO electrochemical reduction (NOER) holds great promise for the conversion of harmful NO species in groundwater to useful fuels and chemicals. However, it is still challenging to achieve the large-scale practical application of NOER if high-priced Pt-based electrocatalysts cannot be replaced with other high efficient, low cost, and stable catalysts. Here, by means of density functional theory (DFT) computations, the potential of boron-doped graphene (BG) as a metal-free electrocatalyst for the NOER was systemically explored. Our results revealed that the introduction of a B atom into graphene enhances its interaction with the HNO* intermediate, effectively promoting the subsequent NOER steps to proceed though the NH₂O*, NH₂OH* and NH₂* intermediates with a low limiting potential of −0.35 V, and NH₃ is the main product. Furthermore, the HNO* intermediate provides active sites for coupling with NO to generate N₂O. Therefore, B-doped graphene is a quite promising metal-free electrocatalyst with high-efficiency for NO reduction and conversion.

中文翻译：

硼掺杂石墨烯作为有希望的NO电化学还原电催化剂：一项计算研究†

NO电化学还原（NOER）有望将地下水中有害的NO物种转化为有用的燃料和化学物质。但是，如果不能用其他高效，低成本和稳定的催化剂替代高价的Pt基电催化剂，则要实现NOER的大规模实际应用仍然具有挑战性。在此，通过密度泛函理论（DFT）计算，系统地研究了掺硼的石墨烯（BG）作为NOER的无金属电催化剂的潜力。我们的结果表明，向石墨烯中引入B原子可增强其与HNO *中间体的相互作用，从而有效地促进了随后的NOER步骤（尽管通过NH ₂ O *，NH ₂ OH *和NH _2进行）*具有低极限电位-0.35 V的中间体，并且NH ₃是主要产品。此外，HNO *中间体提供了与NO偶联生成N ₂ O的活性位点。因此，B掺杂石墨烯是一种非常有前途的无金属电催化剂，具有高效的NO还原和转化作用。

更新日期：2018-08-31

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