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We performed comprehensive density functional theory (DFT) calculations to explore the possibility of the Fe-embedded hexagonal boron nitride (h-BN) sheet as a novel electrocatalyst for ORR. Our results show that Fe atom can strongly bind with defective BN sheet and thus ensure its high stability. Moreover, O2 molecule is found to be strongly chemisorbed on Fe-embedded BN sheet with the adsorption...
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