Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions
2020 ◽
Vol 10
(4)
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pp. 1006-1014
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Keyword(s):
Co Doped
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First principles simulations show that in Fe and N co-doped carbon, Fe coordination controls the activity for oxygen reduction and oxygen evolution reactions, and that including the electrostatic potential has a major influence at high potential.