2021•Applied Surface ScienceRequires access

First principles molecular dynamics simulations of H2S dissociation on Fe (1 1 1) in aqueous environments

Yang He, Xiong Zhao, Changfeng Chen, Haobo Yu

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Key concepts: Dissociation (chemistry), Adsorption, Self-ionization of water, Molecular dynamics, Aqueous solution, Molecule, Hydrogen bond, Corrosion