杂原子
碳纤维
催化作用
掺杂剂
析氧
限制
电化学
化学
氧气
材料科学
纳米技术
化学工程
兴奋剂
有机化学
物理化学
戒指(化学)
电极
复合数
工程类
复合材料
机械工程
光电子学
作者
Yang Li,Cailing Chen,Guoxiang Zhang,Huawei Huang,Yuanfu Ren,Shouwei Zuo,Zhi‐Peng Wu,Lirong Zheng,Zhiping Lai,Jian Zhang,Magnus Rueping,Yu Han,Huabin Zhang
标识
DOI:10.1002/anie.202411218
摘要
Chemical modification via functional dopants in carbon materials holds great promise for elevating catalytic activity and stability. To gain comprehensive insights into the pivotal mechanisms and establish structure‐performance relationships, especially concerning the roles of dopants, remains a pressing need. Herein, we employ computational simulations to unravel the catalytic function of heteroatoms in the acidic oxygen evolution reaction (OER), focusing on a physical model of high‐electronegative F and N co‐doped carbon matrix. Theoretical and experimental findings elucidate that the enhanced activity originates from the F and pyridinic‐N (Py‐N) species that achieve carbon activation. This activated carbon significantly lowers the conversion energy barrier from O* to OOH*, shifts the potential‐limiting step from OOH* formation to O* generation, and ultimately optimizes the energy barrier of the potential‐limiting step. This wok elucidates that the critical role of heteroatoms in catalyzing the reaction and unlocks the potential of carbon materials for acidic OER.
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