DFT screening of 24 layered organometallic catalysts shows MO4-coordinated frameworks, especially Co4(OHPTP)2 and Zn4(OHPTP)2, better balance ORR/OER activity and electrochemical stability than MN4 systems.
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Metal-Coordination Effects on the Stability and ORR/OER Activity of Layered Organometallic Single-Atom Catalysts: A Theoretical Study
DFT screening of 24 layered organometallic catalysts shows MO4-coordinated frameworks, especially Co4(OHPTP)2 and Zn4(OHPTP)2, better balance ORR/OER activity and electrochemical stability than MN4 systems.