Theoretical analysis and evaluation of reaction routes by "three-parameter difference".

How to choose a high-efficiency, green and inherent safety synthetic route is an important issue for the development of the chemical industry. "Three-parameter difference" is a complex parameter with the calculation of Gibbs free energy, atom utilization and inherent safety index, and can be used to comprehensively evaluate the thermodynamic feasibility, greenness and safety of chemical reactions. This parameter has been proposed and established, but the reliability has not been determined. In this study, the parameter has been corrected to make it more universal. It was calculated and studied in the synthesis of dimethyl carbonate and toluene diisocyanate, separately. The results showed that the reaction pathways for synthesizing dimethyl carbonate from the gas-phase oxidative carbonylation of methanol by a one-step process, and toluene diisocyanate from dimethyl carbonate-ionic liquid hydroxylamine have obvious advantages and future research prospects. They are consistent with the existing actual research, which can prove the reliability of the "three-parameter difference". More importantly, the parameter provides a theoretical basis and has an adequate practical guidance significance to design and evaluate a new synthesis route.

High-Performance Evolution of Ni2P@Hierarchical HZSM-5 as the Guaiacol Hydrodeoxygenation Catalyst.

Hydrodeoxygenation (HDO) is one of the effective methods to upgrade biomass pyrolysis oil, but the development of a low-cost, high-performance HDO catalyst still faces enormous challenges. In this work, a facile and eco-friendly approach is developed to synthesize the Ni2P@hierarchical HZSM-5 catalyst. Structure and acidity of the catalyst can be controlled by simply adjusting the proportions of ammonia solution and the silicon to aluminum ratio, which are closely related to the performance of the catalyst. Experimental results reveal that the Ni2P@hierarchical HZSM-5 catalyst with Si/Al = 85 under NH3·H2O/Ni = 14 exhibits the highest activity of 98% guaiacol conversion, along with a 78.8% yield of cyclohexane (reaction conditions: 300 °C, 3 MPa H2). In addition, the guaiacol reaction network is provided.