Rational design of bimetallic MXene solid solution with High-Performance electrocatalytic N reduction.

Electrocatalytic N reduction reaction (eNRR) was an effective alternative method for green synthesis of NH. By combining the first-principal Density functional theory (DFT) calculations and Monte Carlo (MC) simulation, we systematacially investigated 24 types equal-ratio bimetallic MXene solid solution, involving 88 different catalysts. Our focus was on the catalytic performance of these materials in eNRR.