Study on N-doped Mott-Schottky catalysts for highly selective directed catalytic conversion of guaiacol to cyclohexanol

The catalytic conversion of lignin-derived monomer guaiacol to cyclohexanol is pivotal for the development of emerging biofuels. However, designing highly selective hydrodeoxygenation (HDO) catalysts for this process remains challenging. In this study, a Mott-Schottky catalyst comprising nitrogen-doped carbon-encapsulated cobalt NPs (Co@NC) was prepared by pyrolyzing the ZIF-67 precursor, and its catalytic mechanism in the conversion of guaiacol was elucidated. A series of characterizations revealed that nitrogen atom doping induced electron migration from the cobalt core to the carbon layer, thereby precisely regulating the electron density distribution of both the carbon shell and cobalt active sites. Activity experiments combined with density functional theory (DFT) calculations indicated that the reconstructed electronic structure optimized the adsorption capacity for guaiacol and hydrogen, Enabling complete substrate conversion and efficient cyclohexanol production under mild conditions. Compared with traditional catalysts such as nitrogen-doped carbon-supported cobalt (Co/NC) and carbon-encapsulated cobalt (Co@C) catalysts, the excellent performance of Co@NC underscores the critical regulatory role of the electron migration effect in enhancing selective HDO activity. This work provides a novel design strategy focused on electronic structure for optimization the high-value conversion of lignin-derived compounds.