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High-performance 3d–5d transition metal single atom electrocatalysts ligated by various –N x C y  moieties of N-doped graphene are investigated for hydrogen evolution and oxygen evolution/reduction reactions using high-throughput computational screening and machine learning.

Tuning metal single atoms embedded in NxCy moieties toward high-performance electrocatalysis

Tuning metal single atoms embedded in N_xC_y moieties toward high-performance electrocatalysis