Theoretical calculation guided electrocatalysts design: Nitrogen saturated porous Mo2C nanostructures for hydrogen production

N-Doped Mo2C electrocatalysts combined with 3D porous structure effectively promote the kinetics of hydrogen evolution reaction. Theoretical calculation and experimental results reveal that the outstanding catalytic property relies on the high N content of Mo2C. When the surface of Mo2C is saturated with N atoms, Mo2C exhibits the best catalytic performance.