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首页> 外文期刊>RSC Advances >The oxygen reduction reaction mechanism on Sn doped graphene as an electrocatalyst in fuel cells: a DFT study
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The oxygen reduction reaction mechanism on Sn doped graphene as an electrocatalyst in fuel cells: a DFT study

机译：掺锡石墨烯作为燃料电池中电催化剂的氧还原反应机理：DFT研究

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摘要

Heteroatom doped graphene has caused particular interest in recent years due to its promising ORR (oxygen reduction reaction) activity in fuel cells. Sn doped divacancy graphene (Sn–Gra) was predicted to be a good candidate as a cathode catalyst in the previous study. In this work, the detailed ORR mechanism has been studied for Sn–Gra. The calculated charge transfer indicates that Sn and its adjacent four C atoms are the catalytic reaction sites. The unstable intermediate HOOH suggests that Sn–Gra experiences a four-electron ORR process. The most favorite pathway is the hydrogenation of the O2 molecule. The rate determining step is the hydrogenation of OOH to form H2O + O with the energy barrier of 0.75 eV. This value is slightly smaller than 0.80 eV for Pt, implying that Sn–Gra is a potential cathode catalyst for ORR. The predicted working potential is 0.16 V for the most favorite pathway. We expect that this study could provide new insights for the design of low-cost and highly efficient electrocatalysts in fuel cells.
机译：由于杂原子掺杂的石墨烯在燃料电池中具有广阔的ORR（氧还原反应）活性，因此近年来引起了人们的特别关注。在先前的研究中，Sn掺杂的双空位石墨烯（Sn-Gra）有望成为阴极催化剂的良好选择。在这项工作中，已经对Sn-Gra研究了详细的ORR机制。计算出的电荷转移表明，Sn及其相邻的四个C原子是催化反应位点。不稳定的中间体HOOH表明Sn-Gra经历了四电子ORR过程。最喜欢的途径是O 2 分子的氢化。速率确定步骤是OOH加氢形成H 2 O + O，能垒为0.75 eV。对于Pt，该值略小于0.80 eV，这表明Sn–Gra是ORR的潜在阴极催化剂。最喜欢的路径的预测工作电势为0.16V。我们希望这项研究可以为燃料电池中低成本和高效电催化剂的设计提供新的见解。

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