Catalysis

Chemical physics

Electrochemistry

Photochemistry

Materials science

Embedded system

Density functional theory

Transition metal

Ammonia

Computer science

Inorganic chemistry

Nitrogen

Physical chemistry

Graphyne

Nanotechnology

Organic chemistry

Mathematics

Atom (system on chip)

Computational chemistry

Geometry

Monolayer

Crystallography

Dimer

Chemistry

Electrode

Oxygen reduction reaction

Reduction (mathematics)

Ammonia production

The Journal of Physical Chemistry C

In contrast to the energy-extensive Haber–Bosch process, green production of ammonia (NH3) at ambient conditions remains as one of the main goals of the 21st century. In this work, we systematically studied single and double transition metal atoms (Fe, Co, Mo, Ru) anchored on graphyne (GY) for nitrogen (N2) reduction by means of density functional theory (DFT). We demonstrated that Ru dimer anchored on two-dimensional (2D) GY exhibits superior catalytic activity for nitrogen reduction via an enzymatic pathway with the maximum free energy change (ΔG) of 0.43 eV. Our findings propose highly reactive catalytic materials for efficient N2 reduction while highlighting the importance of double-atom catalysts for nitrogen reduction reaction (NRR).

Theoretical Investigation of Single and Double Transition Metals Anchored on Graphyne Monolayer for Nitrogen Reduction Reaction