Adsorption of As(OH)3 on the (001) Surface of FeS2 Pyrite: A Quantum-mechanical DFT Study

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Adsorption of As(OH)3 on the (001) Surface of FeS2 Pyrite: A Quantum-mechanical DFT Study

We have performed first-principles calculations based on density functional theory (DFT), to model interactions of arsenic with FeS2 pyrite. An understanding of pyrite reactivity on the atomic scale is needed to predict the availability and mobility of arsenic in reducing conditions. Modeling of sur...

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Bibliographic Details
Main Authors:	Blanchard, M., Wright, Kate, Gale, Julian, Catlow, R.
Format:	Journal Article
Published:	American Chemical Society 2007
Online Access:	http://hdl.handle.net/20.500.11937/21916

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