First-principles study of adsorption of thioarsenates on(001)surface of pyrite
Thioarsenates are important arsenic species in groundwater,and their adsorption and desorption on pyrite surfaces are important mechanisms determining arsenic mobility.However,due to the complex species of thioarsenates,it is difficult to understand and predict their adsorption properties on pyrite surfaces at molecular level through experimental studies.Density functional theory(DFT)calculation is used to investigate the adsorption configurations and energies of different thioarsenates on pyrite surfaces.The results show that various thioarsenates can form multiple stable adsorption configurations on the(001)surface of pyrite.The protonation state,adsorption configuration and adsorption sites are important factors determining the adsorption properties of thioarsenates on pyrite surfaces,and significant internal structural changes occur during the adsorption process.The research findings provide a scientific basis for understanding the transformation of arsenic species and the adsorption and desorption mechanism at the mineral-water interface in reducing environments such as groundwater.
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