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In this study, the Density Functional Theory (DFT) Calculations for Molecules and Clusters—ADF module is employed to model carbon-supported nickel catalysts and lignin monomers, integrating the ReaxFF module to simulate molecular dynamics under supercritical water conditions, with a focus on lignin decomposition reactions. Molecular dynamics models for supercritical water gasification are established under various conditions such as catalyst presence, water molecule quantities, and reaction temperature. By comparing simulation systems under different conditions, the yields of and variations in combustible gases (hydrogen and carbon monoxide) are summarized. Introducing heteroatoms into the lattice of the carbon support can alter the electronic structure within graphene, thereby influencing its electrical and electrochemical properties, increasing the number of active sites, and significantly enhancing electrocatalytic activity. Simulation results indicate that carbon-supported nickel metal catalysts can promote the cleavage of C–C bonds in lignin monomers, thereby increasing the rate of water–gas shift reactions and boosting hydrogen production in the system by 105%. Increasing water molecule quantities favored water–gas shift reactions and hydrogen generation while lowering carbon monoxide formation. Moreover, elevating reaction temperatures led to increased hydrogen and carbon monoxide production rates, which were particularly pronounced between 2500 K and 3500 K. These findings offer crucial theoretical insights for advancing efficient hydrogen production through biomass supercritical water gasification.

Unsymmetrical dimethylhydrazine (UDMH) is very toxic and hard to decompose in traditional ways. In this paper, the gasification of unsymmetrical dimethylhydrazine (UDMH) in supercritical water was studied in a batch reactor under different conditions. The hydrogen production process of supercritical water gasification of UDMH in metal containers is a multiphase reaction process. The effects of reaction temperature, alkaline catalysts, residence time, and oxidation on gasification were systematically studied. COD and ammonia nitrogen of the residual liquid were tested. Results showed that the maximum molar fraction and yield of hydrogen were 87.0% and 97.9 mol/kg, respectively, with KOH at 600 °C, 23 MPa. The COD removal efficiency in relation to alkaline catalysts was in the following order: NaOH > Na2CO3 > KOH > K2CO3. The highest COD removal efficiency (up to 95%) can be obtained at the temperature of 600 °C, 23 MPa with NaOH as the catalyst, and a residence time of 20 min. Ammonia nitrogen can be decreased by adding an oxidant. The COD and ammonia nitrogen of the residual liquid can meet the requirement of the Chinese emission standard of water pollution for space propellants. In addition, the organic compounds formed under different conditions were also identified.