Constructing Mo–O–Ni anchoring bonds by room temperature solid-state reduction to drive hydrogen spillover for saturated hydrogenation of naphthalene

Abstract

The Mo–O–Ni anchoring bonds for hydrogen spillover are constructed by room temperature solid-state reduction. The optimized 12%-PMA@Ni with well-balanced Mo–O–Ni anchoring bonds achieves complete naphthalene hydrogenation to decalin within 2 h at 180 °C under 1 MPa H₂. DFT reveals a reduced H₂ activation barrier (0.31 eV) and strong naphthalene adsorption (−1.75 eV), enabling efficient hydrogen migration.