Catalytic hydropyrolysis of lignin: Insights into the effect of Ni catalyst and hydrogen using ReaxFF molecular dynamics simulation
Jingyi Yu, Qi Dang, Tong Wu, Yun Wu, Taoning Lei, Fenglei Qi
Topics & Concepts
ReaxFFDeoxygenationGuaiacolCatalysisChemistryLigninPyrolysisHydrogen productionChemical engineeringMolecular dynamicsOrganic chemistryHydrogen bondComputational chemistryMoleculeEngineeringThermochemical Biomass Conversion ProcessesLignin and Wood ChemistryCatalysis and Hydrodesulfurization Studies