Gene

Vacancy defect

Nitrogen atom

Catalysis

Materials science

Biochemistry

Parallel computing

Computer science

Nitrogen

Polymer

Combinatorial chemistry

Organic chemistry

Mathematics

Atom (system on chip)

Geometry

Conjugated system

Composite material

Crystallography

Chemistry

Selectivity

Nitrogen fixation

Group (periodic table)

Fixation (population genetics)

Reduction (mathematics)

Journal of Materials Chemistry A

The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.

First principles and machine learning based superior catalytic activities and selectivities for N<sub>2</sub> reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

First principles and machine learning based superior catalytic activities and selectivities for N2 reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts

First principles and machine learning based superior catalytic activities and selectivities for N₂ reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts