NDLI: Comparative DFT study of inner-sphere As(iii) complexes on hydrated α-Fe<sub>2</sub>O<sub>3</sub>(0001) surface models

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Journal of Environmental Monitoring Vol - 14 Issue - 6

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Comparative DFT study of inner-sphere As(iii) complexes on hydrated α-Fe₂O₃(0001) surface models

Content Provider	Royal Society of Chemistry (RSC)
Author	Goffinet, Christoffer J. Mason, Sara E.
Copyright Year	2012
Abstract	The long-recognized risk to human health arising from arsenic-contaminated waters is known to be linked to partitioning reactions between arsenic and natural solid phases. Currently, the ability to predict As surface complexation is limited by the lack of molecular-level understanding of As-solid interactions. In the present study, we use density functional theory (DFT) to model mono-, bi-, and tri-dentate As(III) surface complexes on different (previously proposed) structural models for hydrated hematite, modeled as α-Fe2O3(0001)–water interfaces. One of the modeled hematite–water interfaces is terminated entirely by hydroxyl surface functional groups, comprised of hematite lattice oxygen atoms. The other hematite–water interface is an iron-terminated model in which the outermost oxygen functional groups are water (and water dissociation product) ligands. We report the DFT trends in adsorption energies in terms of As-hematite coordination, hematite surface geometry/stoichiometry, and oxygen functional group identity. The DFT energetics predict that a monodentate As(III) surface complex is preferred on both hematite–water structures, suggesting that the two structural models here employed do not sufficiently represent the true surface structure to reproduce the experimental observation of As(III) bidentate coordination. However, the results do elucidate fundamental concepts of interface reactivity: A key result, supported by electronic structure analysis, is that ligand oxygen functional groups cannot be treated on equal ground with true surface oxygen functional groups. For the systems modeled here the distinction between surface and ligand functional groups supersedes the differences in oxygen coordination with surface Fe. We discuss the impact of this finding on the application of bond-valence-based predictions of mineral–water reactivity, and use the results of this study to pose questions and directions for ongoing modeling efforts aimed at linking macroscopic reactivity with molecular-level understanding.
Starting Page	1860
Ending Page	1871
Page Count	12
File Format	HTM / HTML PDF
ISSN	14640325
Volume Number	14
Issue Number	7
Journal	Journal of Environmental Monitoring
DOI	10.1039/c2em30355h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Arsenic Density functional theory Hematite Hydroxide Crystal structure Oxygen Dissociative Adsorption Molecular geometry Stoichiometry Functional group Energetics Denticity Ligand Equal Ground
Content Type	Text
Resource Type	Article
Subject	Public Health, Environmental and Occupational Health Management, Monitoring, Policy and Law

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Comparative DFT study of inner-sphere As(iii) complexes on hydrated α-Fe₂O₃(0001) surface models

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