Single non-noble metal atom doped C 2 N catalysts for chemoselective hydrogenation of 3-nitrostyrene

Improving the reaction selectivity and activity for challenging substrates such as nitroaromatics bearing two reducible functional groups is important in industry, yet remains a great challenge using traditional metal nanoparticle based catalysts. In this study, single metal atom doped M–C 2 N catalysts were theoretically screened for selective hydrogenation of 3-nitrostyrene to 3-vinylaniline with H 2 as the H-source. Among 20 M–C 2 N catalysts, the non-noble Mn–C 2 N catalyst was found to have excellent reaction selectivity. Importantly, due to the solid frustrated Lewis pair sites in the pores of Mn–C 2 N, a low H 2 activation energy is achieved on high-spin Mn–C 2 N and the rate-determining step for the hydrogenation reactions is the H diffusion from the metal site to the N site. The unraveled mechanism of the hydrogenation of 3-nitrostyrene using Mn–C 2 N enriches the applications of Mn based catalysts and demonstrates its excellent properties for catalyzing the challenging hydrogenation reaction of substrates with two reducible functional groups.