Geometric and electronic effects on the performance of a bifunctional Ru2P catalyst in the hydrogenation and acceptorless dehydrogenation of N-heteroarenes

The development of bifunctional catalysts for the efficient hydrogenation and acceptorless dehydrogenation N -heterocycles is a challenge. In this study, Ru 2 P/AC effectively promoted reversible transformations between unsaturated saturated affording yields 98% 99%, respectively. Moreover, remarkable enhancement in reusability was observed compared with other Ru-based catalysts. According to density functional theory calculations, superior performance ascribed specific synergistic factors, namely geometric electronic effects induced by P. P greatly reduced large Ru-Ru ensembles finely modified structures, leading low reaction barrier high desorption ability catalyst, further boosting processes. element decisive factor! allowed -heterocycles. atom balance diffusion,