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A direct four-electron process on Fe–N3 doped graphene for the oxygen reduction reaction: a theoretical perspective

机译：Fe–N 3 掺杂石墨烯在氧还原反应中的直接四电子过程：理论观点

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As one of the potential candidates for electrocatalysis, non-precious transition metal and nitrogen co-doped graphene has attracted extensive attention in recent years. A deep understanding of the oxygen reduction reaction (ORR) mechanism including the specific active sites and reaction pathways will contribute to the further enhancement of the catalytic activity. In this study, the reaction mechanism for ORR on Fe–N3 doped graphene (Fe–N3-Gra) is investigated theoretically. Our results show that Fe–N3-Gra is thermodynamically stable. The ORR elementary reactions take place within a small region around the Fe–N3 moiety and its adjacent six C atoms. HOOH does not exist on the catalyst surface, indicating a direct four-electron process for Fe–N3-Gra. The kinetically most favorable pathway is O2 hydrogenation, in which the formation of the second H2O is the rate-determining step with an energy barrier of 0.87 eV. This value is close to 0.80 eV for pure Pt, suggesting that Fe–N3-Gra could be a potential electrocatalyst. Free energy changes at different electrode potentials are also discussed.
机译：作为电催化的潜在候选者之一，近年来，非贵金属和氮共掺杂的石墨烯引起了广泛的关注。对氧还原反应（ORR）机理（包括特定的活性位点和反应路径）的深入了解将有助于进一步提高催化活性。在这项研究中，ORR在Fe–N 3 掺杂石墨烯（Fe–N 3 - Gra）的理论研究。我们的结果表明，Fe–N 3 -Gra是热力学稳定的。 ORR基本反应发生在Fe–N 3 部分及其相邻的六个C原子周围的小区域内。催化剂表面不存在HOOH，表明Fe–N 3 -Gra具有直接的四电子过程。动力学上最有利的途径是O 2 氢化，其中第二个H 2 O的形成是速率确定步骤，能量垒为0.87 eV。对于纯Pt，该值接近0.80 eV，表明Fe–N 3 -Gra可能是潜在的电催化剂。还讨论了不同电极电位下的自由能变化。

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