Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 987, Issue -, Pages 103-114Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2011.11.031
Keywords
Density functional theory; Antimony; Iron oxide; Aluminum oxide; Reactivity
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Funding
- SERDP [ER-1770]
- Arctic Region Supercomputing Center at the University of Alaska Fairbanks
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This study reports on density functional theory (DFT) modeling of antimony adsorption at model environmental interfaces. Both Sb(III) and Sb(V) surface complexes were studied on hydrated alumina and hematite, at varying adsorption sites and with varying distal Sb coordination. We calculate the OFT reaction energies of a number of hypothetical heterogeneous interconversion reactions of Sb surface complexes with gas-phase water and oxygen, which predict that an octahedral Sb(V) surface complex is overall the most favorable. Additionally, the results suggest that several different heterogeneous pathways starting from distinct metastable Sb surface complexes are possible, including an antimonyl (Sb=O) surface complex. A total of 28 Sb surface complexes are found through OFT geometry optimizations, the structural and energetic details of which are reported to guide future experimental studies and to form a basis for ongoing theoretical work including dynamic simulations. (C) 2011 Elsevier B.V. All rights reserved.
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