Graphdiyne supported single-atom cobalt catalyst for oxygen reduction reaction: The role of the co-adsorbates

摘要

This work investigated the effects of co-adsorbates on the oxygen reduction activity of GDY-supported singleatom catalysts(SACs). We found that the co-adsorbates pull electrons from the metal atom and downshift its dband center, which weakens the binding of the intermediates. Strong-binding Co/GDY is shifted to the apex of the volcano by co-adsorbed O-2 with a low overpotential of 0.16 V. Pd/GDY, Ni/GDY decorated with O-2 are also predicted to be promising candidates that are superior to Platinum(111). Our work shows that it is important to consider the effects of the co-adsorbates, and provides a new way of designing GDY-based SACs.

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