Molecular insights into the role of char-bound hydrogen in char-NO reactions under high pressures: A reactive molecular dynamics simulation study
Dikun Hong, Ming Lei, Shuang Yue, Chunbo Wang
Topics & Concepts
CharReaxFFChemisorptionChemistryHydrogenCombustionPhysical chemistryMoleculeOrganic chemistryHydrogen bondCatalysisThermochemical Biomass Conversion ProcessesCatalytic Processes in Materials ScienceThermal and Kinetic Analysis