氧气
催化作用
吸附
材料科学
表面电荷
价(化学)
密度泛函理论
从头算
Atom(片上系统)
过渡金属
电荷密度
无机化学
计算化学
物理化学
化学
有机化学
电极
嵌入式系统
物理
量子力学
计算机科学
作者
Wei Liu,Shushan Ye,Le Shi
标识
DOI:10.1021/acsami.4c18032
摘要
cluster near the Fe active center or creating an edge-type Fe-N-C structure can effectively reduce the local charge density around the Fe atom. This reduction hinders the transition of *OH to *O, thereby enhancing ORR activity at a high electrode potential in acidic environments. Our work revealed the underlying explanation of the pH-dependent ORR activity for the Fe-N-C catalyst and sheds light on the future design and synthesis of high-performance Fe-N-C catalysts.
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