Dataset for ''Spin-mediated promotion of Co catalysts for ammonia synthesis''

Over the past two decades, there has been a growing interest in developing novel catalysts to enable operation of the Haber-Bosch process under milder conditions. Rational design of a new class of catalysts requires new theory guidance and clear mechanistic understanding. Recently, a spin-mediated promotion mechanism was proposed to activate traditionally unreactive magnetic materials like Co for ammonia synthesis by introducing hetero metal atoms. In this study by combining theory and experiment, we validated this promotion mechanism on a La/Co system. Employing model catalyst studies conducted on Co single crystals and mass-selected Co nanoparticles at ambient pressure, we identified the active site for ammonia synthesis as the B5 site of Co steps with La adsorption. Remarkably, the turnover frequency of 0.47±0.03/s achieved on the La/Co system at 350°C and 1 bar surpasses that of any other model catalyst tested under identical conditions.