Specific cleavage of >CH-O-bonds in benzyloxybenzene and poplar lignin over nickel supported on a nitrogen-doped carbon material

Abstract

Nickel supported on a nitrogen-doped carbon material (NDCM) was successfully prepared and used for catalyzing the hydroconversion of benzyloxybenzene (BOB) and poplar lignin (PL). Over Ni/NDCM, BOB was completely converted to toluene and phenol in the yields of 75.5 and 73.1 mol%, respectively, under initial hydrogen pressure (IHP) of 2 MPa at 240 °C for 2 h. The adsorption energies (AEs) of different systems were calculated using the density functional theory. The AEs of H2 on Ni (111), Ni (200), and Ni (220) crystal planes are −1.26, −1.27, and − 1.28 eV, respectively, indicating that Ni (111) crystal plane is the most active for splitting H2 to mobile H+ and immobile H−, the higher absolute value of AE (−2.5 eV) of BOB on Ni/NDCM facilitates BOB hydrocracking. Moreover, Ni/NDCM could promote the cleavage of >CH-O- bonds in PL to produce more phenols.