Metal

Catalysis

Oxygen evolution

Electrochemistry

Metallurgy

Materials science

Graphene

Embedded system

Transition metal

Molecule

Computer science

Electrocatalyst

Physical chemistry

Hydrogen

Oxygen atom

Nanotechnology

Organic chemistry

Oxygen reduction

Doping

Atom (system on chip)

Crystallography

Chemistry

Electrode

Optoelectronics

Oxygen reduction reaction

Energy & Environmental Science

High-performance 3d–5d transition metal single atom electrocatalysts ligated by various –NxCy 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