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Potential Application of Novel Boron-Doped Graphene Nanoribbon as Oxygen Reduction Reaction Catalyst
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-07-27 00:00:00 , DOI: 10.1021/acs.jpcc.6b04639 Lu Wang 1 , Huilong Dong 1 , Zhenyu Guo 1 , Liling Zhang 1 , Tingjun Hou 1 , Youyong Li 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-07-27 00:00:00 , DOI: 10.1021/acs.jpcc.6b04639 Lu Wang 1 , Huilong Dong 1 , Zhenyu Guo 1 , Liling Zhang 1 , Tingjun Hou 1 , Youyong Li 1
Affiliation
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The development of carbon-based metal-free electrocatalysts for oxygen reduction reaction (ORR) is essential for large-scale commercial applications of fuel cells. Using density functional theory computations, we explore the potentials of a novel boron-doped graphene nanoribbon (BGNR) as an excellent electrocatalyst for ORR in an acidic environment. The plausible reaction pathways are studied, and the optimal reaction mechanism is identified. Our results show that ORR at BGNR prefers to proceed through a four-electron OOH pathway. The overpotential for ORR on BGNR is calculated to be 0.38 V, which is lower than that on the Pt-based catalysts (0.45 V). For comparison, we study the catalytic activity of the single B-doped graphene nanoribbon (S-BGNR) and B-doped graphene (BG) for ORR. Remarkably, the para-B distribution on BGNR leads to high affinity for O2 adsorption and excellent catalytic activity, which is superior to S-BGNR and BG. Our results indicate that BGNR is a promising metal-free ORR catalyst for fuel cells.
中文翻译：
新型硼掺杂石墨烯纳米带作为氧还原反应催化剂的潜在应用
氧还原反应（ORR）的碳基无金属电催化剂的开发对于燃料电池的大规模商业应用至关重要。使用密度泛函理论计算，我们探索了一种新型的掺硼石墨烯纳米带（BGNR）作为酸性环境中ORR优良电催化剂的潜力。研究了合理的反应途径，并确定了最佳反应机理。我们的结果表明，BGNR的ORR倾向于通过四电子OOH途径进行。BGNR上ORR的过电势经计算为0.38 V，低于Pt基催化剂的过电势（0.45 V）。为了进行比较，我们研究了单个B掺杂石墨烯纳米带（S-BGNR）和B掺杂石墨烯（BG）对ORR的催化活性。值得注意的是2吸附性和优异的催化活性，优于S-BGNR和BG。我们的结果表明BGNR是一种有前途的无金属ORR燃料电池催化剂。
更新日期：2016-07-27
中文翻译：
新型硼掺杂石墨烯纳米带作为氧还原反应催化剂的潜在应用
氧还原反应（ORR）的碳基无金属电催化剂的开发对于燃料电池的大规模商业应用至关重要。使用密度泛函理论计算，我们探索了一种新型的掺硼石墨烯纳米带（BGNR）作为酸性环境中ORR优良电催化剂的潜力。研究了合理的反应途径，并确定了最佳反应机理。我们的结果表明，BGNR的ORR倾向于通过四电子OOH途径进行。BGNR上ORR的过电势经计算为0.38 V，低于Pt基催化剂的过电势（0.45 V）。为了进行比较，我们研究了单个B掺杂石墨烯纳米带（S-BGNR）和B掺杂石墨烯（BG）对ORR的催化活性。值得注意的是2吸附性和优异的催化活性，优于S-BGNR和BG。我们的结果表明BGNR是一种有前途的无金属ORR燃料电池催化剂。
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