In this paper, ZSM-5@MnOx catalyst was firstly prepared by in situ growth for the selective oxidation of benzyl alcohol to benzaldehyde. The coating effects of MnOx on ZSM-5 and OV formation mechanism at the ZSM-5-MnOx interface were investigated. Results showed that the sodium ions of ZSM-5 are found to be conducive to the better coating for MnOx. Hydrogen protons of zeolite can dehydrate with the OH groups on MnOx to generate the OVs where the oxidation of benzyl alcohol occurs. Besides, the deep dehydration at the ZSM-5-MnOx interface via increasing post-treatment temperature can further enrich the OV concentrations. The ~100% benzyl alcohol conversion and ~100% benzaldehyde selectivity over the ZSM-5@MnOx catalyst can be obtained within 3 h at 383 K. The findings of the structure-activity relationship of zeolite’s surface properties and OVs over MnOx can provide important guiding principles for the rational design of oxidation catalysts.

First principles studies combined with the microkinetic analysis were performed to study the reliability and reaction mechanisms of single-atom doped graphene (SADGr) materials in catalyzing NOx reduction with CO. By screening the 3d transition metals (Sc-Zn) and group-IV elements (Si and Ge), it was found that the Ti and Co doped graphene sheets (TiGr and CoGr) respectively own excellent catalytic activities in the NO/NO2-to-N2O and the N2O-to-N2 processes at low temperatures. Therefore, the TiGr/CoGr composite can be a promising catalyst in NOx reduction with CO. It was further revealed the combination of adsorption energy and electronegativity was a good descriptor to predict the activation energies. The obtained results can provide useful information for rational design of carbon-based single-atom catalysts for NOx reduction by CO at low temperatures.