石墨烯
掺杂剂
氮气
碳纤维
兴奋剂
氧还原反应
材料科学
催化作用
密度泛函理论
纳米技术
无机化学
化学
电极
计算化学
物理化学
光电子学
电化学
有机化学
复合数
复合材料
作者
Yifan Zhang,Hongquan Fu,Changchun He,Hai Zhang,Yuhang Li,Guangxing Yang,Yonghai Cao,Hongjuan Wang,Feng Peng,Xiao-Bao Yang,Yuhang Li
标识
DOI:10.1021/acs.jpclett.2c01645
摘要
As one of the most promising nonprecious metal catalysts for the oxygen reduction reaction (ORR), the structure of the active site on nitrogen-doped carbon materials is still under debate. Here, we report that the sensitivity of the ORR on the local configuration of multiple nitrogen dopants may be overlooked. Combining global structure searching with density functional theory calculations, we established the structure-activity relationship for 19 and 298 possible configurations of graphitic nitrogen-doped graphene with N content of 2 and 3%, respectively. It was revealed that the stability cannot be a screener to determine the major contributor to the activity. 77.5% of current density is contributed by the active configuration with 4.59% population on the graphene containing 3% nitrogen. It unambiguously demonstrates the configuration sensitivity of N-doped graphene for ORR and opens a new window to identifying the optimal structure of N-doped carbons for various applications.
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