First principles molecular dynamics simulations of H2S dissociation on Fe (1 1 1) in aqueous environments
Yang He, Xiong Zhao, Changfeng Chen, Haobo Yu
Topics & Concepts
Dissociation (chemistry)AdsorptionSelf-ionization of waterMolecular dynamicsAqueous solutionMoleculeHydrogen bondCorrosionChemical physicsMetalChemistryMaterials scienceHydrogenChemical engineeringPhysical chemistryComputational chemistryMetallurgyOrganic chemistryEngineeringIndustrial Gas Emission ControlNuclear Materials and PropertiesCorrosion Behavior and Inhibition